NP-MRD: Showing NP-Card for (3'R)-hydroxytabernaelegantine D (NP0041854)

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Record Information

Version

1.0

Created at

2021-06-20 23:39:53 UTC

Updated at

2021-06-30 00:16:37 UTC

NP-MRD ID

NP0041854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3'R)-hydroxytabernaelegantine D

Provided By

JEOL Database JEOL Logo

Description

(3'R)-hydroxytabernaelegantine D is found in Muntafara sessilifolia. It was first documented in 2012 (Girardot, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101393D          

107115  0  0  0  0            999 V2000
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    0.6128    5.3420   -0.8661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1214    5.0313   -0.9603 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7899    5.2512    0.4140 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2388    5.0118    0.3677 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.8722    5.3597    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    3.6535   -0.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2590    2.5199    0.8948 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2953    1.1339    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.5471   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -0.7355   -0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -0.9906   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0704   -3.0959    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3836   -5.5697    4.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7203   -3.1370    4.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

107115  0  0  0  0  0  0  0  0999 V2000
   -0.0917    5.3351   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    5.3420   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101393D          

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M  END
> <DATABASE_ID>
NP0041854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])N2C([H])([H])C([H])([H])C3=C(N([H])C4=C([H])C(OC([H])([H])[H])=C(C([H])=C34)[C@]3([H])C4=C(C5=C([H])C([H])=C([H])C([H])=C5N4[H])C([H])([H])[C@]4([H])N(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C3([H])[H])[C@@]4([H])C(=O)OC([H])([H])[H])[C@@]3(C(=O)OC([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H54N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h9-12,17,19,22-24,27,30,34,36,39-40,44-45,48H,7-8,13-16,18,20-21H2,1-6H3/t22-,23-,24-,27-,30+,34-,36+,39+,40+,43-/m0/s1

> <INCHI_KEY>
UIRGQYZUIFBYBG-QUEFBKPJSA-N

> <FORMULA>
C43H54N4O6

> <MOLECULAR_WEIGHT>
722.927

> <EXACT_MASS>
722.404335475

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
82.3582776763543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
6.055248486666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.53268843461581

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.333850326802573

> <JCHEM_PKA_STRONGEST_BASIC>
8.587681168659788

> <JCHEM_POLAR_SURFACE_AREA>
120.11999999999999

> <JCHEM_REFRACTIVITY>
203.9965

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107115  0  0  0  0  0  0  0  0999 V2000
   -0.0917    5.3351   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    5.3420   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    5.0313   -0.9603 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7899    5.2512    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    5.0118    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    5.3597    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    3.6535   -0.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2590    2.5199    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    1.1339    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.5471   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -0.7355   -0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -0.9906   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -2.1496   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487   -2.1261    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224   -0.9876    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    0.1607    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    0.1631    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    1.0354   -1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9055    0.1004   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.2298    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0142   -1.6018    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -2.3898    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -2.3511    0.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.5627   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -1.2483   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -0.4034   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -0.0236   -3.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.3399   -4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -3.2076    2.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4556   -2.5583    2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220   -1.6270    2.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3318   -2.4996    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -4.7121    2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -5.5552    3.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3836   -5.5697    4.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -4.1330    4.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0310   -3.8102    5.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -2.5295    5.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -3.1370    4.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3290   -3.6040    4.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -2.6105    4.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -1.3406    3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -4.9133    3.6824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1828   -4.8567    2.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    2.4856   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    3.6294   -1.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0130    3.4466   -1.5335 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7055    4.3398   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    5.0141   -3.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2007   -2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790    4.9811   -3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    5.6475   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    6.0289   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955    4.3401   -2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    6.3401   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    4.6459   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    5.7912   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    6.2954    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    4.6354    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550    5.2005    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    4.7841    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    6.4231    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    3.6345   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    2.5777    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    2.6708    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -1.4036   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -3.0371   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812   -3.0101    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432   -0.9880    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    1.0408    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    1.0010   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.1635    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -2.8357   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -1.6632   -2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -1.4211   -4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0295   -2.6233    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -4.8645    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -5.1138    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -6.5735    2.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137   -6.2245    5.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -5.9892    4.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -4.1231    5.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920   -3.7735    4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -4.6307    5.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551   -1.6501    5.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -2.5926    6.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -2.3698    6.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -2.1282    4.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -3.0641    3.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -2.2780    5.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -0.6955    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -0.7654    3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -5.5427    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -5.7713    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    2.6061   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    2.6284    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    3.6258   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    2.4514   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481    4.8258   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600    6.0457   -3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    4.6551   -4.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 33  1  0
 43 42  1  0
 33 34  1  0
 27 26  1  0
 42 45  1  0
 15 14  2  0
 26 25  2  0
 14 13  1  0
 13 12  2  0
 23 30  1  0
 17 16  2  0
 16 15  1  0
 17 12  1  0
 30 35  1  0
 21 20  2  0
 35 36  1  0
 36 45  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9 17  1  0
 25 24  1  0
  9  8  1  0
 30 41  1  0
 24 23  1  0
  7 49  1  0
 41 38  1  0
 49 48  1  0
 23 22  2  0
 10 18  1  0
 38 37  1  0
 18 47  1  0
 48 47  1  0
 36 37  1  0
  7  5  1  0
 22 21  1  0
  5  4  1  0
 38 39  1  0
 48  3  1  0
  3  4  1  0
 20 19  1  0
  5  6  1  0
 39 40  1  0
 49 50  1  0
 50 52  1  0
 22 44  1  0
 50 51  2  0
 45 46  1  0
 52 53  1  0
 21 25  1  0
 18 73  1  6
 30 31  1  1
  3  2  1  0
 44 43  1  0
  2  1  1  0
 31 32  2  0
 27 28  1  0
 19 27  2  0
 28 29  1  0
  7  8  1  0
 41 42  1  0
 18 19  1  0
 26 76  1  0
 20 74  1  0
 24 75  1  0
 44 97  1  0
 44 98  1  0
 43 95  1  0
 43 96  1  0
 45 99  1  1
 35 83  1  0
 35 84  1  0
 36 85  1  6
 41 94  1  1
 38 88  1  1
 37 86  1  0
 37 87  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 46100  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 15 71  1  0
 14 70  1  0
 13 69  1  0
 16 72  1  0
 11 68  1  0
  8 66  1  0
  8 67  1  0
  7 65  1  6
 49104  1  6
 48103  1  6
 47101  1  0
 47102  1  0
  4 60  1  0
  4 61  1  0
  3 59  1  6
  6 62  1  0
  6 63  1  0
  6 64  1  0
 53105  1  0
 53106  1  0
 53107  1  0
  2 57  1  0
  2 58  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.092   5.335  -2.216  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.613   5.342  -0.866  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.121   5.031  -0.960  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.790   5.251   0.414  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.239   5.012   0.368  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.872   5.360   1.637  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.600   3.654  -0.115  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.259   2.520   0.895  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.295   1.134   0.325  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.362   0.547  -0.525  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.801  -0.736  -0.779  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.985  -0.991  -0.137  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.770  -2.150  -0.124  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.949  -2.126   0.626  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.322  -0.988   1.335  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.522   0.161   1.312  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.326   0.163   0.563  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.087   1.035  -1.201  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.906   0.100  -0.901  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.611  -0.230   0.442  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.471  -1.077   0.751  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.014  -1.602   1.966  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.105  -2.390   1.629  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.221  -2.351   0.256  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.242  -1.563  -0.297  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.991  -1.248  -1.641  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.091  -0.403  -1.934  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.435  -0.024  -3.207  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.472  -0.340  -4.256  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.077  -3.208   2.499  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.456  -2.558   2.252  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.922  -1.627   2.897  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.070  -3.096   1.153  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.332  -2.500   0.844  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.020  -4.712   2.088  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.392  -5.555   3.222  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.384  -5.570   4.390  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.548  -4.133   4.932  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.031  -3.810   5.177  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.245  -2.530   5.972  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.720  -3.137   4.038  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.329  -3.604   4.274  0.00  0.00           N+0
HETATM   43  C   UNK     0      -0.260  -2.611   4.178  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.518  -1.341   3.351  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.063  -4.913   3.682  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.183  -4.857   2.575  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.667   2.486  -0.870  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.474   3.629  -1.552  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.013   3.447  -1.534  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.705   4.340  -2.569  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.132   5.014  -3.417  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.062   4.201  -2.499  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.779   4.981  -3.455  0.00  0.00           C+0
HETATM   54  H   UNK     0      -1.134   5.648  -2.095  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.390   6.029  -2.912  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.096   4.340  -2.669  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.485   6.340  -0.428  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.111   4.646  -0.185  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.542   5.791  -1.634  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.617   6.295   0.707  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.306   4.635   1.181  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.955   5.200   1.588  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.473   4.784   2.479  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.724   6.423   1.856  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.694   3.635  -0.211  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.974   2.578   1.726  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.289   2.671   1.376  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.306  -1.404  -1.355  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.479  -3.037  -0.676  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.581  -3.010   0.656  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.243  -0.988   1.912  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.827   1.041   1.869  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.304   1.001  -2.277  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.227   0.164   1.246  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.929  -2.836  -0.278  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.628  -1.663  -2.411  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.518  -1.421  -4.421  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.466   0.076  -4.062  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.093   0.120  -5.174  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.204  -1.441   0.596  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.743  -3.013  -0.030  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.029  -2.623   1.678  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.439  -4.864   1.171  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.019  -5.114   1.878  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.220  -6.574   2.854  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.014  -6.224   5.188  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.342  -5.989   4.062  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.087  -4.123   5.934  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.592  -3.773   4.239  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.476  -4.631   5.755  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.855  -1.650   5.455  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.755  -2.593   6.949  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.314  -2.370   6.144  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.855  -2.128   4.442  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.684  -3.064   3.851  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.053  -2.278   5.204  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.241  -0.696   3.866  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.415  -0.765   3.316  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.591  -5.543   4.446  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.040  -5.771   2.342  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.628   2.606  -1.210  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.608   2.628   0.213  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.158   3.626  -2.605  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.259   2.451  -1.916  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.848   4.826  -3.286  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.560   6.046  -3.326  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.539   4.655  -4.472  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3    1   57   58                                             
CONECT    3   48    4    2   59                                             
CONECT    4    5    3   60   61                                             
CONECT    5    7    4    6                                                  
CONECT    6    5   62   63   64                                             
CONECT    7   49    5    8   65                                             
CONECT    8    9    7   66   67                                             
CONECT    9   10   17    8                                                  
CONECT   10   11    9   18                                                  
CONECT   11   12   10   68                                                  
CONECT   12   13   17   11                                                  
CONECT   13   14   12   69                                                  
CONECT   14   15   13   70                                                  
CONECT   15   14   16   71                                                  
CONECT   16   17   15   72                                                  
CONECT   17   16   12    9                                                  
CONECT   18   10   47   73   19                                             
CONECT   19   20   27   18                                                  
CONECT   20   21   19   74                                                  
CONECT   21   20   22   25                                                  
CONECT   22   23   21   44                                                  
CONECT   23   30   24   22                                                  
CONECT   24   25   23   75                                                  
CONECT   25   26   24   21                                                  
CONECT   26   27   25   76                                                  
CONECT   27   26   28   19                                                  
CONECT   28   27   29                                                       
CONECT   29   28   77   78   79                                             
CONECT   30   23   35   41   31                                             
CONECT   31   33   30   32                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   80   81   82                                             
CONECT   35   30   36   83   84                                             
CONECT   36   35   45   37   85                                             
CONECT   37   38   36   86   87                                             
CONECT   38   41   37   39   88                                             
CONECT   39   38   40   89   90                                             
CONECT   40   39   91   92   93                                             
CONECT   41   30   38   42   94                                             
CONECT   42   43   45   41                                                  
CONECT   43   42   44   95   96                                             
CONECT   44   22   43   97   98                                             
CONECT   45   42   36   46   99                                             
CONECT   46   45  100                                                       
CONECT   47   18   48  101  102                                             
CONECT   48   49   47    3  103                                             
CONECT   49    7   48   50  104                                             
CONECT   50   49   52   51                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52  105  106  107                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68   11                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   53                                                            
CONECT  106   53                                                            
CONECT  107   53                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  230    0
END

RDKit          3D

107115  0  0  0  0  0  0  0  0999 V2000
   -0.0917    5.3351   -2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    5.3420   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    5.0313   -0.9603 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7899    5.2512    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    5.0118    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    5.3597    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    3.6535   -0.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2590    2.5199    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    1.1339    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    0.5471   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -0.7355   -0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -0.9906   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -2.1496   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487   -2.1261    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224   -0.9876    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    0.1607    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    0.1631    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    1.0354   -1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9055    0.1004   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.2298    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₄N₄O₆

Average Mass

722.9270 Da

Monoisotopic Mass

722.40434 Da

IUPAC Name

methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])N2C([H])([H])C([H])([H])C3=C(N([H])C4=C([H])C(OC([H])([H])[H])=C(C([H])=C34)[C@]3([H])C4=C(C5=C([H])C([H])=C([H])C([H])=C5N4[H])C([H])([H])[C@]4([H])N(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C3([H])[H])[C@@]4([H])C(=O)OC([H])([H])[H])[C@@]3(C(=O)OC([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]23[H]

InChI Identifier

InChI=1S/C43H54N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h9-12,17,19,22-24,27,30,34,36,39-40,44-45,48H,7-8,13-16,18,20-21H2,1-6H3/t22-,23-,24-,27-,30+,34-,36+,39+,40+,43-/m0/s1

InChI Key

UIRGQYZUIFBYBG-QUEFBKPJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Muntafara sessilifolia	JEOL database	Girardot, M., et al, Eur. J. Org. Chem. 2012, 2816

Chemical Taxonomy

Classification

Not classified

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	5.27	ALOGPS
logP	6.06	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.33	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	204 m³·mol⁻¹	ChemAxon
Polarizability	82.36 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Girardot, M., et al. (2012). Girardot, M., et al, Eur. J. Org. Chem. 2012, 2816. Eur. J. Org. Chem..

Showing NP-Card for (3'R)-hydroxytabernaelegantine D (NP0041854)

MOL for NP0041854 ((3'R)-hydroxytabernaelegantine D)

3D MOL for NP0041854 ((3'R)-hydroxytabernaelegantine D)

3D SDF for NP0041854 ((3'R)-hydroxytabernaelegantine D)

3D-SDF for NP0041854 ((3'R)-hydroxytabernaelegantine D)

PDB for NP0041854 ((3'R)-hydroxytabernaelegantine D)

3D PDB for NP0041854 ((3'R)-hydroxytabernaelegantine D)

SMILES for NP0041854 ((3'R)-hydroxytabernaelegantine D)

INCHI for NP0041854 ((3'R)-hydroxytabernaelegantine D)

Structure for NP0041854 ((3'R)-hydroxytabernaelegantine D)

3D Structure for NP0041854 ((3'R)-hydroxytabernaelegantine D)