NP-MRD: Showing NP-Card for 2'-O-acetyl-27-deoxyactein (NP0025634)

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Record Information

Version

1.0

Created at

2021-06-19 17:42:40 UTC

Updated at

2021-06-29 23:50:42 UTC

NP-MRD ID

NP0025634

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-O-acetyl-27-deoxyactein

Provided By

JEOL Database JEOL Logo

Description

(1R,1'R,2S,3'R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane]-3'-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 2'-O-acetyl-27-deoxyactein is found in Cimicifuga foetida. It was first documented in 2001 (Zhu, N., et al.). Based on a literature review very few articles have been published on (1R,1'R,2S,3'R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane]-3'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119423D          

108116  0  0  0  0            999 V2000
   -2.1051   -8.7271   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -7.3295   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -6.6500   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -6.9244   -2.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -5.6084   -2.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1077   -4.4839   -2.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2574   -3.3554   -1.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -2.6789   -1.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4968   -1.9244   -2.5949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2396   -1.1266   -2.2694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4867   -0.1726   -1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0271    1.1874   -1.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3935    1.0991   -0.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5378    1.3078   -1.9364 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3858    2.6063   -1.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1785    3.3885   -3.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    2.9527   -4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    3.8319   -5.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.9842   -4.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    3.4614   -0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8179    4.3426   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    4.3825   -0.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0066    4.4721    1.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9250    3.4413    1.8256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9083    2.4697    0.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1032    1.4855    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    1.6884    0.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3528    0.6385    1.5814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9957   -0.0523    1.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9657   -0.9288    0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2808   -1.7354   -0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6313   -2.6267    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -0.8185   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    5.7564    1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    6.7835    1.6606 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2882    6.6095    0.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4677    5.7922   -0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1993    5.7607   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    6.8047    2.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    7.7120    3.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0377    8.6578    3.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0252    9.4464    3.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.2861    1.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    8.0921    1.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3835   -4.1085   -3.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -3.4841   -4.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7574   -4.0758   -3.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0344   -4.0405   -3.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -5.5228   -2.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4613   -6.0901   -2.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -9.3998   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -9.0585   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -8.7538   -2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -5.5440   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -4.8482   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -3.4300   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.2651   -2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -2.6294   -3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.6021   -3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -1.8071   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    1.4350   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.6274   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.4511   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    1.2357   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    2.3211   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    3.4586   -6.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    4.8527   -5.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    3.8113   -5.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    3.7571   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    4.9238    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    5.0590   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    3.8303   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    4.2324    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.9446    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    3.9254    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    1.0290    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.6636    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    1.9717    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    2.4203    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -0.1236    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    1.1193    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    0.6965    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -0.6691    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -1.6815    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -3.2848    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -2.0289    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -3.2623    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.1499    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -1.4035   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -0.1997   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410    6.0957    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    7.5870   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    6.3183   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    5.1535   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    6.7711   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    5.3634   -2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    7.1232    4.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843    8.2206    4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   10.0847    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   10.0907    4.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    8.7836    4.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    8.1363    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   -3.5740   -5.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -2.4101   -3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652   -3.4957   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525   -3.1039   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836   -6.1262   -3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2873   -5.8437   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 49  1  0  0  0  0
 11 13  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 13 27  1  0  0  0  0
  2  1  1  0  0  0  0
 35 39  1  1  0  0  0
 49 47  1  0  0  0  0
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 13 14  1  6  0  0  0
 27 25  1  0  0  0  0
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 20 25  1  0  0  0  0
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 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 22 20  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 44  1  0  0  0  0
 44 35  1  0  0  0  0
  9  8  1  0  0  0  0
 22 37  1  0  0  0  0
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 34 35  1  0  0  0  0
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 47 48  1  0  0  0  0
 44 43  1  0  0  0  0
 41 43  1  0  0  0  0
 49 50  1  0  0  0  0
 37 38  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  1  0  0  0
 31 32  1  1  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 31 33  1  0  0  0  0
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  8 31  1  0  0  0  0
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M  END

     RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
   -2.1051   -8.7271   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -7.3295   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -6.6500   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -6.9244   -2.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -5.6084   -2.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1077   -4.4839   -2.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2574   -3.3554   -1.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -2.6789   -1.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4968   -1.9244   -2.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -1.1266   -2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -0.1726   -1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0271    1.1874   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    1.0991   -0.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5378    1.3078   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    2.6063   -1.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1785    3.3885   -3.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    2.9527   -4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    3.8319   -5.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.9842   -4.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    3.4614   -0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8179    4.3426   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    4.3825   -0.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0066    4.4721    1.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9250    3.4413    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119423D          

108116  0  0  0  0            999 V2000
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   -5.3836   -6.1262   -3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])[H])[C@]6([H])[C@@]([H])(O[C@@]7(OC([H])([H])[C@]8(O[C@@]78[H])C([H])([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O11/c1-19-13-39(32-35(7,50-32)18-45-39)49-23-14-34(6)25-10-9-24-33(4,5)26(48-31-30(47-21(3)41)29(43)22(42)16-44-31)11-12-37(24)17-38(25,37)15-27(46-20(2)40)36(34,8)28(19)23/h19,22-32,42-43H,9-18H2,1-8H3/t19-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,32-,34+,35-,36-,37-,38+,39+/m1/s1

> <INCHI_KEY>
VYTIKIINPOAJCZ-QUUJIHHWSA-N

> <FORMULA>
C39H58O11

> <MOLECULAR_WEIGHT>
702.882

> <EXACT_MASS>
702.397912688

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.1275102504584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,1'R,2S,3'R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.5543094573333303

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.325905006139099

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.812766719598855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52730274658835

> <JCHEM_POLAR_SURFACE_AREA>
142.51000000000002

> <JCHEM_REFRACTIVITY>
176.19520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,1'R,2S,3'R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
   -2.1051   -8.7271   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -7.3295   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -6.6500   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -6.9244   -2.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -5.6084   -2.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1077   -4.4839   -2.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2574   -3.3554   -1.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -2.6789   -1.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4968   -1.9244   -2.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -1.1266   -2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -0.1726   -1.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0271    1.1874   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    1.0991   -0.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5378    1.3078   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    2.6063   -1.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1785    3.3885   -3.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    2.9527   -4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    3.8319   -5.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.9842   -4.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    3.4614   -0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8179    4.3426   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    4.3825   -0.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0066    4.4721    1.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9250    3.4413    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    2.4697    0.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1032    1.4855    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    1.6884    0.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3528    0.6385    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -0.0523    1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -0.9288    0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2808   -1.7354   -0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6313   -2.6267    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -0.8185   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    5.7564    1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    6.7835    1.6606 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2882    6.6095    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    5.7922   -0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1993    5.7607   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    6.8047    2.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    7.7120    3.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    8.6578    3.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0252    9.4464    3.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.2861    1.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    8.0921    1.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3835   -4.1085   -3.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -3.4841   -4.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -4.0758   -3.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0344   -4.0405   -3.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -5.5228   -2.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4613   -6.0901   -2.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -9.3998   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -9.0585   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -8.7538   -2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -5.5440   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -4.8482   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -3.4300   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -1.2651   -2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -2.6294   -3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.6021   -3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -1.8071   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    1.4350   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.6274   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.4511   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    1.2357   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459    2.3211   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    3.4586   -6.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089    4.8527   -5.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    3.8113   -5.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    3.7571   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    4.9238    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    5.0590   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    3.8303   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    4.2324    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.9446    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    3.9254    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    1.0290    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.6636    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    1.9717    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    2.4203    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -0.1236    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    1.1193    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    0.6965    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -0.6691    2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -1.6815    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -3.2848    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -2.0289    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -3.2623    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.1499    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -1.4035   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -0.1997   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410    6.0957    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    7.5870   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    6.3183   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    5.1535   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    6.7711   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    5.3634   -2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    7.1232    4.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843    8.2206    4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   10.0847    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   10.0907    4.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    8.7836    4.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    8.1363    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   -3.5740   -5.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -2.4101   -3.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652   -3.4957   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525   -3.1039   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836   -6.1262   -3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2873   -5.8437   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 49  1  0
 11 13  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 13 27  1  0
  2  1  1  0
 35 39  1  1
 49 47  1  0
 47 46  1  0
 13 14  1  6
 27 25  1  0
 20 15  1  0
 15 14  1  0
 20 25  1  0
 46 45  1  0
 45  6  1  0
 25 24  1  0
 24 23  1  0
 22 20  1  0
 22 23  1  0
 39 40  1  0
 40 41  1  0
 41 44  1  0
 44 35  1  0
  9  8  1  0
 22 37  1  0
 23 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 47 48  1  0
 44 43  1  0
 41 43  1  0
 49 50  1  0
 37 38  1  0
  5  4  1  0
 25 26  1  1
 31 32  1  1
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  9 10  1  0
 31 33  1  0
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  8 31  1  0
 13 12  1  0
 31 30  1  0
 15 16  1  0
 11 10  1  0
 41 42  1  1
 11 30  1  0
 20 21  1  6
  4  2  1  0
 16 17  1  0
  6  5  1  0
 17 18  1  0
  2  3  2  0
 17 19  2  0
  6  7  1  0
  6 55  1  6
 47105  1  1
 48106  1  0
 49107  1  6
 50108  1  0
  5 54  1  1
 46103  1  0
 46104  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 40 97  1  0
 40 98  1  0
 44102  1  6
  9 57  1  0
  9 58  1  0
  8 56  1  1
 10 59  1  0
 10 60  1  0
 30 84  1  1
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 28 80  1  0
 28 81  1  0
 27 79  1  1
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 14 64  1  0
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 24 75  1  0
 22 72  1  1
 23 73  1  1
 36 91  1  0
 36 92  1  0
 37 93  1  6
 38 94  1  0
 38 95  1  0
 38 96  1  0
 26 76  1  0
 26 77  1  0
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 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 12 61  1  0
 12 62  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.105  -8.727  -1.899  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.518  -7.330  -1.555  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.005  -6.650  -0.678  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.525  -6.924  -2.373  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.069  -5.608  -2.087  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.108  -4.484  -2.549  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.257  -3.355  -1.685  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.032  -2.679  -1.371  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.497  -1.924  -2.595  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.240  -1.127  -2.269  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.487  -0.173  -1.112  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.027   1.187  -1.470  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.394   1.099  -0.932  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.538   1.308  -1.936  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.386   2.606  -1.836  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.179   3.389  -3.035  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.817   2.953  -4.157  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.468   3.832  -5.319  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.560   1.984  -4.222  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.075   3.461  -0.582  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.818   4.343  -0.851  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.242   4.383  -0.067  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.007   4.472   1.473  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.925   3.441   1.826  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.908   2.470   0.633  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.103   1.486   0.837  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.578   1.688   0.486  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.353   0.639   1.581  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.996  -0.052   1.397  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.966  -0.929   0.137  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.281  -1.735  -0.145  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.631  -2.627   1.073  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.500  -0.819  -0.392  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.550   5.756   1.872  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.519   6.784   1.661  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.288   6.609   0.344  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.468   5.792  -0.668  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.199   5.761  -2.007  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.456   6.805   2.758  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.942   7.712   3.755  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.038   8.658   3.051  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.025   9.446   3.789  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.572   9.286   1.875  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.786   8.092   1.713  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.384  -4.109  -3.904  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.660  -3.484  -4.064  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.757  -4.076  -3.173  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.034  -4.040  -3.824  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.410  -5.523  -2.832  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.461  -6.090  -2.032  0.00  0.00           O+0
HETATM   51  H   UNK     0      -2.962  -9.400  -1.810  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.332  -9.059  -1.200  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.698  -8.754  -2.912  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.248  -5.544  -1.005  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.075  -4.848  -2.533  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.288  -3.430  -1.068  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.274  -1.265  -2.999  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.263  -2.629  -3.401  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.067  -0.602  -3.180  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.579  -1.807  -2.006  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.169   1.435  -2.519  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.801   1.627  -0.849  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.216   0.451  -1.834  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.137   1.236  -2.954  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.446   2.321  -1.805  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.967   3.459  -6.218  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.809   4.853  -5.130  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.389   3.811  -5.488  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.048   3.757  -1.166  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.517   4.924   0.025  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.994   5.059  -1.660  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.181   3.830  -0.208  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.932   4.232   2.013  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.158   2.945   2.775  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.952   3.925   1.974  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.067   1.029   1.833  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.105   0.664   0.119  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.080   1.972   0.768  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.231   2.420   0.626  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.140  -0.124   1.574  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.375   1.119   2.566  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.793   0.697   1.354  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.182  -0.669   2.282  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.185  -1.682   0.331  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.481  -3.285   0.860  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.909  -2.029   1.947  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.784  -3.262   1.353  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.678  -0.150   0.456  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.417  -1.403  -0.528  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.382  -0.200  -1.285  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.241   6.096   0.535  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.563   7.587  -0.072  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.518   6.318  -0.812  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.109   5.154  -1.957  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.488   6.771  -2.317  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.561   5.363  -2.794  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.406   7.123   4.505  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.784   8.221   4.233  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.439  10.085   3.120  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.509  10.091   4.530  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.331   8.784   4.315  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.820   8.136   1.240  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.932  -3.574  -5.122  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.558  -2.410  -3.869  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.865  -3.496  -2.248  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.253  -3.104  -3.979  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.384  -6.126  -3.749  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.287  -5.844  -2.494  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    4    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   49    4    6   54                                             
CONECT    6   45    5    7   55                                             
CONECT    7    8    6                                                       
CONECT    8    9    7   31   56                                             
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   13   12   10   30                                             
CONECT   12   11   13   61   62                                             
CONECT   13   11   27   14   12                                             
CONECT   14   13   15   63   64                                             
CONECT   15   20   14   16   65                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   66   67   68                                             
CONECT   19   17                                                            
CONECT   20   15   25   22   21                                             
CONECT   21   20   69   70   71                                             
CONECT   22   20   23   37   72                                             
CONECT   23   24   22   34   73                                             
CONECT   24   25   23   74   75                                             
CONECT   25   27   20   24   26                                             
CONECT   26   25   76   77   78                                             
CONECT   27   28   13   25   79                                             
CONECT   28   29   27   80   81                                             
CONECT   29   30   28   82   83                                             
CONECT   30   29   31   11   84                                             
CONECT   31   32   33    8   30                                             
CONECT   32   31   85   86   87                                             
CONECT   33   31   88   89   90                                             
CONECT   34   23   35                                                       
CONECT   35   39   44   34   36                                             
CONECT   36   35   37   91   92                                             
CONECT   37   22   36   38   93                                             
CONECT   38   37   94   95   96                                             
CONECT   39   35   40                                                       
CONECT   40   39   41   97   98                                             
CONECT   41   40   44   43   42                                             
CONECT   42   41   99  100  101                                             
CONECT   43   44   41                                                       
CONECT   44   41   35   43  102                                             
CONECT   45   46    6                                                       
CONECT   46   47   45  103  104                                             
CONECT   47   49   46   48  105                                             
CONECT   48   47  106                                                       
CONECT   49    5   47   50  107                                             
CONECT   50   49  108                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   44                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  232    0
END

RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
   -2.1051   -8.7271   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -7.3295   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -6.6500   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -6.9244   -2.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1R,1'r,2S,3'r,4'r,5R,5'r,6'r,10's,12's,13's,16'r,18's,21'r)-18'-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0,.0,.0,.0,]docosane]-3'-yl acetic acid	Generator

Chemical Formula

C₃₉H₅₈O₁₁

Average Mass

702.8820 Da

Monoisotopic Mass

702.39791 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])[H])[C@]6([H])[C@@]([H])(O[C@@]7(OC([H])([H])[C@]8(O[C@@]78[H])C([H])([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C39H58O11/c1-19-13-39(32-35(7,50-32)18-45-39)49-23-14-34(6)25-10-9-24-33(4,5)26(48-31-30(47-21(3)41)29(43)22(42)16-44-31)11-12-37(24)17-38(25,37)15-27(46-20(2)40)36(34,8)28(19)23/h19,22-32,42-43H,9-18H2,1-8H3/t19-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,32-,34+,35-,36-,37-,38+,39+/m1/s1

InChI Key

VYTIKIINPOAJCZ-QUUJIHHWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea cimicifuga	JEOL database	Zhu, N., et al, J. Nat. Prod. 64, 627 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Glycosyl compound
O-glycosyl compound
Ketal
Para-dioxane
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
1,2-diol
Carboxylic acid ester
Ether
Oxirane
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.51	ALOGPS
logP	3.55	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.2 m³·mol⁻¹	ChemAxon
Polarizability	78.13 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10214291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21592426

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhu, N., et al. (2001). Zhu, N., et al, J. Nat. Prod. 64, 627 (2001). J. Nat. Prod..

Showing NP-Card for 2'-O-acetyl-27-deoxyactein (NP0025634)

MOL for NP0025634 (2'-O-acetyl-27-deoxyactein)

3D MOL for NP0025634 (2'-O-acetyl-27-deoxyactein)

3D SDF for NP0025634 (2'-O-acetyl-27-deoxyactein)

3D-SDF for NP0025634 (2'-O-acetyl-27-deoxyactein)

PDB for NP0025634 (2'-O-acetyl-27-deoxyactein)

3D PDB for NP0025634 (2'-O-acetyl-27-deoxyactein)

SMILES for NP0025634 (2'-O-acetyl-27-deoxyactein)

INCHI for NP0025634 (2'-O-acetyl-27-deoxyactein)

Structure for NP0025634 (2'-O-acetyl-27-deoxyactein)

3D Structure for NP0025634 (2'-O-acetyl-27-deoxyactein)