NP-MRD: Showing NP-Card for 3β,11α-diacetoxy-13β-hydroxyolean-12-one (NP0003471)

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Record Information

Version

1.0

Created at

2020-12-09 00:42:48 UTC

Updated at

2021-07-15 16:46:29 UTC

NP-MRD ID

NP0003471

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β,11α-diacetoxy-13β-hydroxyolean-12-one

Provided By

NPAtlas

Description

(3S,4aR,6aR,6bS,8aR,12aR,12bS,14S,14aR,14bS)-14-(acetyloxy)-12b-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-docosahydropicen-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3β,11α-diacetoxy-13β-hydroxyolean-12-one is found in Gordonia. It was first documented in 2000 (PMID: 11014273). Based on a literature review very few articles have been published on (3S,4aR,6aR,6bS,8aR,12aR,12bS,14S,14aR,14bS)-14-(acetyloxy)-12b-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-docosahydropicen-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 94 98  0  0  0  0            999 V2000
    0.9931   -4.5227   -2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.8561   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -4.4008   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.5312   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -1.7834   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5943   -1.4348   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -2.0362   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -0.3914    0.6118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5061   -1.0596    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    0.0198    0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7890    0.4427   -1.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2880    0.2302   -1.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6447    1.0781   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -1.1922   -1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0845    0.7968   -0.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2473    1.7737    0.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1802    1.0029    1.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2505    2.0242    1.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8611    1.6365    1.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2638    0.7377    0.9165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1139    1.5836   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.1266    1.3303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0036   -0.7365    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    1.3008    1.8624 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3667    1.0133    1.8504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7061    0.6676    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1202    0.9469    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1993    2.4712   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.8862    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    0.2537   -0.9535 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0530   -0.2172   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    0.1845   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6626   -1.8665    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.5237    0.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1360   -5.6021   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.1518   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -4.4660   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -2.5206    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -0.4658    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2735   -0.1842   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    1.5342   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    1.4076   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    0.6162   -3.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7030   -1.7020   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3120   -0.0515    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    2.2164    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9436   -0.8187    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    0.6223    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.5364    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.3888    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    2.9632    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    2.5844    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.3173    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    2.0545   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.0471   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    2.4693   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.8656    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.7023    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.1338    3.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.2354    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    1.5393    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.2541    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.9610    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    1.3930   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    3.0479    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353    2.6753   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    2.7125   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    1.8245    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.0921    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.8395    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    1.0042   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611    0.3621    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628   -0.8231   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -1.1974    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -1.8325   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.7437   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -1.4947   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.2743   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -2.6618   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8785   -2.3730    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.1070   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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 12 13  1  6  0  0  0
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M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
    0.9931   -4.5227   -2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.8561   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2334   -2.5312   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5943   -1.4348   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -2.0362   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6447    1.0781   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -1.1922   -1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2267   -0.9098    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -0.1842   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    1.5342   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117093D          

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 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0003471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O6/c1-20(35)39-24-12-13-31(8)22(29(24,5)6)11-14-32(9)26(31)25(40-21(2)36)27(37)34(38)23-19-28(3,4)15-16-30(23,7)17-18-33(32,34)10/h22-26,38H,11-19H2,1-10H3/t22-,23+,24-,25-,26+,30+,31-,32+,33-,34+/m0/s1

> <INCHI_KEY>
DSICOADBIKAGSE-DPJQMALGSA-N

> <FORMULA>
C34H54O6

> <MOLECULAR_WEIGHT>
558.8

> <EXACT_MASS>
558.392039459

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.32746821883113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6aS,6bR,8aR,10S,12aS,12bR,13S,14aS,14bR)-10-(acetyloxy)-14a-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-14-oxo-docosahydropicen-13-yl acetate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.305137009333331

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561193616665722

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.431019560063845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.921818124100384

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
152.76579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6aS,6bR,8aR,10S,12aS,12bR,13S,14aS,14bR)-10-(acetyloxy)-14a-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-14-oxo-tetradecahydropicen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
    0.9931   -4.5227   -2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.8561   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -4.4008   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.5312   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -1.7834   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5943   -1.4348   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -2.0362   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -0.3914    0.6118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5061   -1.0596    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    0.0198    0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7890    0.4427   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    0.2302   -1.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6447    1.0781   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -1.1922   -1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0845    0.7968   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    1.7737    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    1.0029    1.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9596    0.2828    2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    2.0242    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.6365    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.7377    0.9165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1139    1.5836   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.1266    1.3303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0036   -0.7365    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    1.3008    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    1.0133    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.6676    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1202    0.9469    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1993    2.4712   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.8862    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    0.2537   -0.9535 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0530   -0.2172   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    0.1845   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -0.3849   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    1.0410   -1.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -0.7799   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.6920   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -0.6554    0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6626   -1.8665    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.5237    0.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1360   -5.6021   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.1518   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -4.4660   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -2.5206    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -0.4658    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.9098    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -0.1842   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    1.5342   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    1.4076   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    0.6162   -3.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.0257   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -1.6880   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -1.7020   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103   -1.2753   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0352    1.2736   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3120   -0.0515    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065    2.2164    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    2.6172   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -0.8187    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    0.6223    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.5364    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.3888    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    2.9632    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    2.5844    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.3173    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    2.0545   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.0471   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    2.4693   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.8656    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.7023    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.1338    3.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.2354    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    1.5393    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.2541    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.9610    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    1.3930   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    3.0479    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353    2.6753   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    2.7125   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    1.8245    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.0921    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.8395    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    1.0042   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611    0.3621    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628   -0.8231   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262   -1.1974    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -1.8325   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.7437   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -1.4947   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.2743   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -2.6618   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -1.7691    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -2.3730    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.1070   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40  5  1  0
 21  8  1  0
 40 23  1  0
 17 10  1  0
 38 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  1
  9 45  1  0
 10 46  1  6
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  6
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  6
 34 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  6
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.993  -4.523  -2.469  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.605  -3.856  -1.206  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.581  -4.401  -0.077  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.233  -2.531  -1.229  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.151  -1.783  -0.133  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.594  -1.435  -0.213  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.283  -2.036  -0.994  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.233  -0.391   0.612  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.506  -1.060   1.841  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.575   0.020   0.154  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.789   0.443  -1.244  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.288   0.230  -1.563  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.645   1.078  -2.786  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.591  -1.192  -1.877  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.085   0.797  -0.414  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.247   1.774   0.328  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.180   1.003   1.125  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.960   0.283   2.226  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.251   2.024   1.665  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.861   1.637   1.964  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.264   0.738   0.917  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.114   1.584  -0.317  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.067   0.127   1.330  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.004  -0.737   2.538  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.899   1.301   1.862  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.367   1.013   1.850  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.706   0.668   0.423  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.120   0.947   0.185  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.199   2.471  -0.125  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.984   0.886   1.460  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.799   0.254  -0.954  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.053  -0.217  -0.493  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.265   0.185  -0.934  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.503  -0.385  -0.370  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.345   1.041  -1.823  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.003  -0.780  -1.661  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.518  -0.692  -1.476  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.120  -0.655   0.011  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.663  -1.867   0.636  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.633  -0.524   0.127  0.00  0.00           C+0
HETATM   41  H   UNK     0       1.136  -5.602  -2.268  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.961  -4.152  -2.869  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.179  -4.466  -3.241  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.063  -2.521   0.723  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.632  -0.466   2.584  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.227  -0.910   0.267  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.273  -0.184  -1.990  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.676   1.534  -1.455  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.702   1.408  -2.764  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.331   0.616  -3.722  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.045   2.026  -2.652  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.989  -1.688  -0.975  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.703  -1.702  -2.304  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.410  -1.275  -2.651  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.035   1.274  -0.748  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.312  -0.052   0.265  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.907   2.216   1.135  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.855   2.617  -0.222  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.944  -0.819   2.099  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.649   0.622   3.242  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.060   0.536   2.201  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.712   2.389   2.635  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.273   2.963   1.034  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.236   2.584   1.910  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.769   1.317   2.993  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.149   2.054  -0.486  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.357   1.047  -1.256  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.822   2.469  -0.299  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.074  -0.866   2.893  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.407  -1.702   2.537  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.416  -0.134   3.393  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.735   2.235   1.316  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.632   1.539   2.918  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.722   0.254   2.540  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.873   1.961   2.136  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.103   1.393  -0.213  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.075   3.048   0.800  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.235   2.675  -0.485  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.500   2.712  -0.926  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.917   1.825   2.052  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.712   0.092   2.139  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.051   0.840   1.114  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.084   1.004  -1.736  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.061   0.362   0.255  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.163  -0.823  -1.150  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.226  -1.197   0.329  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.298  -1.833  -1.404  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.157  -0.744  -2.767  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.090  -1.495  -2.047  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.180   0.274  -1.917  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.983  -2.662  -0.099  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.521  -1.769   1.312  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.879  -2.373   1.237  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.365   0.107  -0.770  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40   44                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   21                                             
CONECT    9    8   45                                                       
CONECT   10    8   11   17   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   14   15                                             
CONECT   13   12   49   50   51                                             
CONECT   14   12   52   53   54                                             
CONECT   15   12   16   55   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   16   18   19   10                                             
CONECT   18   17   59   60   61                                             
CONECT   19   17   20   62   63                                             
CONECT   20   19   21   64   65                                             
CONECT   21   20   22   23    8                                             
CONECT   22   21   66   67   68                                             
CONECT   23   21   24   25   40                                             
CONECT   24   23   69   70   71                                             
CONECT   25   23   26   72   73                                             
CONECT   26   25   27   74   75                                             
CONECT   27   26   28   38   76                                             
CONECT   28   27   29   30   31                                             
CONECT   29   28   77   78   79                                             
CONECT   30   28   80   81   82                                             
CONECT   31   28   32   36   83                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   84   85   86                                             
CONECT   35   33                                                            
CONECT   36   31   37   87   88                                             
CONECT   37   36   38   89   90                                             
CONECT   38   37   39   40   27                                             
CONECT   39   38   91   92   93                                             
CONECT   40   38    5   23   94                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
    0.9931   -4.5227   -2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -3.8561   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -4.4008   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.5312   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -1.7834   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5943   -1.4348   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -2.0362   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -0.3914    0.6118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5061   -1.0596    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    0.0198    0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7890    0.4427   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    0.2302   -1.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6447    1.0781   -2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -1.1922   -1.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0845    0.7968   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473    1.7737    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802    1.0029    1.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9596    0.2828    2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    2.0242    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.6365    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.7377    0.9165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1139    1.5836   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.1266    1.3303 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0036   -0.7365    2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    1.3008    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    1.0133    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.6676    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1202    0.9469    0.1847 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1993    2.4712   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.8862    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994    0.2537   -0.9535 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0530   -0.2172   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    0.1845   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -0.3849   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    1.0410   -1.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -0.7799   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.6920   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6333   -0.5237    0.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1360   -5.6021   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -4.1518   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -4.4660   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -2.5206    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -0.4658    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -0.9098    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -0.1842   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    1.5342   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    1.4076   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    0.6162   -3.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7030   -1.7020   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6490    0.6223    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.5364    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.3888    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    2.9632    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    2.5844    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.3173    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    2.0545   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0739   -0.8656    2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.7023    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.1338    3.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.2354    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    1.5393    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.2541    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.9610    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0747    3.0479    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2262   -1.1974    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8785   -2.3730    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.1070   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 12 15  1  0
 15 16  1  0
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 17 18  1  1
 17 19  1  0
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  1 41  1  0
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 30 82  1  0
 31 83  1  6
 34 84  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S,4AR,6ar,6BS,8ar,12ar,12BS,14S,14ar,14BS)-14-(acetyloxy)-12b-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-docosahydropicen-3-yl acetic acid	Generator
3b,11a-Diacetoxy-13b-hydroxyolean-12-one	Generator
3Β,11α-diacetoxy-13β-hydroxyolean-12-one	Generator
3,11-Diacetoxy-13-hydroxyolean-12-one	MeSH

Chemical Formula

C₃₄H₅₄O₆

Average Mass

558.8000 Da

Monoisotopic Mass

558.39204 Da

IUPAC Name

(4aR,6aS,6bR,8aR,10S,12aS,12bR,13S,14aS,14bR)-10-(acetyloxy)-14a-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-14-oxo-docosahydropicen-13-yl acetate

Traditional Name

(4aR,6aS,6bR,8aR,10S,12aS,12bR,13S,14aS,14bR)-10-(acetyloxy)-14a-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-14-oxo-tetradecahydropicen-13-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](OC(C)=O)C(=O)[C@]2(O)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C

InChI Identifier

InChI=1S/C34H54O6/c1-20(35)39-24-12-13-31(8)22(29(24,5)6)11-14-32(9)26(31)25(40-21(2)36)27(37)34(38)23-19-28(3,4)15-16-30(23,7)17-18-33(32,34)10/h22-26,38H,11-19H2,1-10H3/t22-,23+,24-,25-,26+,30+,31-,32+,33-,34+/m0/s1

InChI Key

DSICOADBIKAGSE-DPJQMALGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gordonia	NPAtlas	11014273
Gordonia ceylanica	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.4	ALOGPS
logP	6.31	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	12.43	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	152.77 m³·mol⁻¹	ChemAxon
Polarizability	64.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016751

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15549047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Herat HM, Athukoralage PS, Jamie JF: Two oleanane triterpenoids from gordonia ceylanica and their conversions to taraxarane triterpenoids. Phytochemistry. 2000 Aug;54(8):823-7. doi: 10.1016/s0031-9422(00)00037-6. [PubMed:11014273 ]

Showing NP-Card for 3β,11α-diacetoxy-13β-hydroxyolean-12-one (NP0003471)

MOL for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)

3D MOL for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)

3D SDF for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)

3D-SDF for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)

PDB for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)

3D PDB for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)

SMILES for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)

INCHI for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)

Structure for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)

3D Structure for NP0003471 (3β,11α-diacetoxy-13β-hydroxyolean-12-one)