NP-MRD: Showing NP-Card for (-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+ (NP0036780)

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Record Information

Version

2.0

Created at

2021-06-20 19:51:50 UTC

Updated at

2021-06-30 00:08:37 UTC

NP-MRD ID

NP0036780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+

Provided By

JEOL Database JEOL Logo

Description

(-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+ is found in Aconitum carmichaelii. (-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+ was first documented in 2012 (Jiang, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121513D          

 86 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.2419   -2.5358    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -3.1284    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.7781    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -0.3477    3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    0.8216    4.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    1.3628    6.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    0.7290    6.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -0.4395    5.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -0.7512    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    3.2031    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    2.5360    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    3.0740    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.4893    3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.1884    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.0696    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -2.1583    5.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.7081    4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1088    2.1253    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    0.7759   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    2.9172   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.5148   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -0.1881    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  6
 10  9  1  0
  6  7  1  0
 23 24  2  0
  7  8  1  0
 19 20  1  0
  3  2  1  0
 24 25  1  0
 20 21  2  0
 40 14  1  0
 14 15  1  0
 10 11  1  0
 40 38  1  0
  9  5  1  0
 38 37  1  0
  5 40  1  0
 28 29  1  0
 37 29  1  0
 15 28  1  0
 14 11  1  6
 25 26  2  0
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 11 12  1  0
 28 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 17 34  1  0
 26 27  1  0
 29 32  1  0
 32 34  1  0
  5  4  1  0
 29 30  1  1
 27 22  2  0
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 37 41  1  0
 18 19  1  0
 14 41  1  0
 35 36  1  0
 22 23  1  0
  2  1  1  0
  4  3  1  0
 15 62  1  6
 41  3  1  0
 32 33  1  0
 20 22  1  0
 17 65  1  1
 12 13  1  0
 38 39  1  0
 34 35  1  0
 30 31  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
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 27 71  1  0
 34 78  1  6
 10 56  1  0
 10 57  1  0
  9 54  1  0
  9 55  1  0
 11 58  1  1
  4 47  1  0
  4 48  1  0
 41 86  1  1
 13 59  1  0
 13 60  1  0
 13 61  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  2 45  1  0
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 38 83  1  1
 37 82  1  1
 18 66  1  6
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 32 76  1  1
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 36 81  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 33 77  1  0
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 31 73  1  0
 31 74  1  0
 31 75  1  0
M  END


  Mrv1652306202121513D          

 86 92  0  0  0  0            999 V2000
   -3.7969    1.2291    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    1.9062   -0.6353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0649    0.9521   -1.3984 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5541    1.5894   -2.6341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5621    0.6894   -3.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1632    1.5203   -4.5188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7820    2.0219   -5.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    2.7643   -6.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -0.4358   -4.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1323   -1.3427   -3.2543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2737   -1.8980   -2.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4236   -2.9275   -2.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -4.2046   -2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -0.8735   -1.3983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6073   -1.6852   -0.4083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1535   -2.6114    0.5852 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3627   -2.2603    1.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8078   -1.8830    1.6782 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4679   -1.3300    2.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.1748    2.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -1.5408    1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.4754    3.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -0.1161    3.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    0.5446    4.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    0.8486    6.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    0.4929    6.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.1683    4.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.9009    0.5184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9908    0.4664    0.9880 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1751    1.2896    1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    2.5852    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    0.3042    2.3294 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1915    1.1060   -0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0979    1.0967   -1.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2484    2.4043   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.0520   -2.4032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0413    0.2487   -0.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2383    0.7907    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8907    0.8855   -5.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3475   -2.7781    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9283    1.3628    6.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    0.7290    6.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5868    2.5360    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    3.0740    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.4893    3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.1884    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.0696    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -2.1583    5.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.7081    4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1088    2.1253    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    0.7759   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    2.9172   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5417   -0.1881    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  6  0  0  0
 10  9  1  0  0  0  0
  6  7  1  0  0  0  0
 23 24  2  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
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 14 15  1  0  0  0  0
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 40 38  1  0  0  0  0
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 38 37  1  0  0  0  0
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 28 29  1  0  0  0  0
 37 29  1  0  0  0  0
 15 28  1  0  0  0  0
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 40 85  1  6  0  0  0
 11 12  1  0  0  0  0
 28 18  1  0  0  0  0
 18 17  1  0  0  0  0
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 16 15  1  0  0  0  0
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 26 27  1  0  0  0  0
 29 32  1  0  0  0  0
 32 34  1  0  0  0  0
  5  4  1  0  0  0  0
 29 30  1  1  0  0  0
 27 22  2  0  0  0  0
 28 72  1  6  0  0  0
 37 41  1  0  0  0  0
 18 19  1  0  0  0  0
 14 41  1  0  0  0  0
 35 36  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
 15 62  1  6  0  0  0
 41  3  1  0  0  0  0
 32 33  1  0  0  0  0
 20 22  1  0  0  0  0
 17 65  1  1  0  0  0
 12 13  1  0  0  0  0
 38 39  1  0  0  0  0
 34 35  1  0  0  0  0
 30 31  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
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 27 71  1  0  0  0  0
 34 78  1  6  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 11 58  1  1  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
 41 86  1  1  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
 38 83  1  1  0  0  0
 37 82  1  1  0  0  0
 18 66  1  6  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 32 76  1  1  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 33 77  1  0  0  0  0
 39 84  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])N(C([H])([H])C([H])([H])[H])C([H])([H])[C@]4(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]3([C@]3([H])C([H])([H])[C@@]5([H])[C@]([H])(OC(=O)C6=C([H])C([H])=C([H])C([H])=C6[H])[C@]3([H])[C@]2(OC([H])([H])[H])[C@@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]14[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO8/c1-6-33-15-30(16-37-2)13-12-20(38-3)31-19-14-18-24(41-29(36)17-10-8-7-9-11-17)21(19)32(40-5,28(35)25(18)39-4)22(27(31)33)23(34)26(30)31/h7-11,18-28,34-35H,6,12-16H2,1-5H3/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28-,30-,31-,32+/m0/s1

> <INCHI_KEY>
YTPVKOKRKAJABD-PIDWHTSCSA-N

> <FORMULA>
C32H45NO8

> <MOLECULAR_WEIGHT>
571.711

> <EXACT_MASS>
571.314517413

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.178653865729565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-11-ethyl-7,18-dihydroxy-6,8,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.1303471176666662

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.520157980412808

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.003430702947323

> <JCHEM_PKA_STRONGEST_BASIC>
9.8922805453405

> <JCHEM_POLAR_SURFACE_AREA>
106.92000000000002

> <JCHEM_REFRACTIVITY>
149.9394

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-11-ethyl-7,18-dihydroxy-6,8,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 92  0  0  0  0  0  0  0  0999 V2000
   -3.7969    1.2291    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    1.9062   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5621    0.6894   -3.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7820    2.0219   -5.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    2.7643   -6.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310   -0.4358   -4.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -1.3427   -3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.8980   -2.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0449   -4.2046   -2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -0.8735   -1.3983 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1915    1.1060   -0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2484    2.4043   -1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3189   -4.9128   -3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3239   -3.1284    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.797   1.229   0.382  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.884   1.906  -0.635  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.065   0.952  -1.398  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.554   1.589  -2.634  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.562   0.689  -3.422  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.163   1.520  -4.519  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.782   2.022  -5.475  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.141   2.764  -6.503  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.331  -0.436  -4.166  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.132  -1.343  -3.254  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.274  -1.898  -2.124  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.424  -2.928  -2.674  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.045  -4.205  -2.746  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.337  -0.874  -1.398  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.607  -1.685  -0.408  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.154  -2.611   0.585  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.363  -2.260   1.991  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.808  -1.883   1.678  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.468  -1.330   2.810  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.810  -1.175   2.687  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.489  -1.541   1.740  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.360  -0.475   3.879  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.714  -0.116   3.869  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.276   0.545   4.963  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.489   0.849   6.073  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.141   0.493   6.093  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.575  -0.168   5.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.574  -0.901   0.518  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.991   0.466   0.988  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.175   1.290   1.227  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.977   2.585   1.779  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.203   0.304   2.329  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.796   1.327   2.479  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.450  -1.079   2.573  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.586  -1.209   4.007  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.630  -2.096   4.394  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.192   1.106  -0.191  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.098   1.097  -1.458  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.248   2.404  -1.979  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.443   0.052  -2.403  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.041   0.249  -0.596  0.00  0.00           C+0
HETATM   42  H   UNK     0      -4.489   1.964   0.806  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.238   0.791   1.212  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.395   0.441  -0.089  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.542   2.446  -1.328  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.268   2.664  -0.138  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.409   1.826  -3.281  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.096   2.555  -2.392  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.891   0.886  -5.040  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.699   2.379  -4.116  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.906   3.114  -7.202  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.374   3.635  -6.085  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.567   2.132  -7.048  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.617  -1.045  -4.737  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.025  -0.012  -4.903  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.003  -0.814  -2.855  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.547  -2.151  -3.866  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.955  -2.351  -1.396  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.917  -4.189  -3.404  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.319  -4.913  -3.154  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.334  -4.545  -1.747  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.245  -2.333  -1.027  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.099  -3.655   0.355  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.242  -2.536   0.539  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.324  -3.128   2.656  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.348  -2.778   1.336  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.336  -0.348   3.005  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.328   0.822   4.947  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.928   1.363   6.925  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.530   0.729   6.960  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.523  -0.440   5.038  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.538  -0.751   0.017  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.331   3.203   1.153  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.587   2.536   2.798  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.954   3.074   1.828  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.893   0.489   3.162  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.176   1.188   3.367  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.470  -1.070   2.173  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.637  -2.158   5.485  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.598  -1.708   4.064  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.471  -3.100   3.990  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.109   2.125   0.064  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.122   0.776  -1.259  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.735   2.917  -1.309  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.212  -0.515  -2.941  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.542  -0.188   0.264  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1   45   46                                             
CONECT    3    2    4   41                                                  
CONECT    4    5    3   47   48                                             
CONECT    5    6    9   40    4                                             
CONECT    6    5    7   49   50                                             
CONECT    7    6    8                                                       
CONECT    8    7   51   52   53                                             
CONECT    9   10    5   54   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   10   14   12   58                                             
CONECT   12   11   13                                                       
CONECT   13   12   59   60   61                                             
CONECT   14   40   15   11   41                                             
CONECT   15   14   28   16   62                                             
CONECT   16   17   15   63   64                                             
CONECT   17   18   16   34   65                                             
CONECT   18   28   17   19   66                                             
CONECT   19   20   18                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   27   23   20                                                  
CONECT   23   24   22   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   27   70                                                  
CONECT   27   26   22   71                                                  
CONECT   28   29   15   18   72                                             
CONECT   29   28   37   32   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   73   74   75                                             
CONECT   32   29   34   33   76                                             
CONECT   33   32   77                                                       
CONECT   34   17   32   35   78                                             
CONECT   35   36   34                                                       
CONECT   36   35   79   80   81                                             
CONECT   37   38   29   41   82                                             
CONECT   38   40   37   39   83                                             
CONECT   39   38   84                                                       
CONECT   40   14   38    5   85                                             
CONECT   41   37   14    3   86                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  184    0
END

RDKit          3D

86 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅NO₈

Average Mass

571.7110 Da

Monoisotopic Mass

571.31452 Da

IUPAC Name

(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-11-ethyl-7,18-dihydroxy-6,8,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

Traditional Name

(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16R,17R,18R)-11-ethyl-7,18-dihydroxy-6,8,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]2([H])[C@@]3([H])N(C([H])([H])C([H])([H])[H])C([H])([H])[C@]4(C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]3([C@]3([H])C([H])([H])[C@@]5([H])[C@]([H])(OC(=O)C6=C([H])C([H])=C([H])C([H])=C6[H])[C@]3([H])[C@]2(OC([H])([H])[H])[C@@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]14[H]

InChI Identifier

InChI=1S/C32H45NO8/c1-6-33-15-30(16-37-2)13-12-20(38-3)31-19-14-18-24(41-29(36)17-10-8-7-9-11-17)21(19)32(40-5,28(35)25(18)39-4)22(27(31)33)23(34)26(30)31/h7-11,18-28,34-35H,6,12-16H2,1-5H3/t18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28-,30-,31-,32+/m0/s1

InChI Key

YTPVKOKRKAJABD-PIDWHTSCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Aconitum carmichaelii	JEOL database	Jiang, B., et al, J. Nat. Prod. 75, 1145 (2012)

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	2.04	ALOGPS
logP	1.13	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	9.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.94 m³·mol⁻¹	ChemAxon
Polarizability	62.18 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Jiang, B., et al. (2012). Jiang, B., et al, J. Nat. Prod. 75, 1145 (2012). J. Nat. Prod..

Showing NP-Card for (-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+ (NP0036780)

MOL for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)

3D MOL for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)

3D SDF for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)

3D-SDF for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)

PDB for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)

3D PDB for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)

SMILES for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)

INCHI for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)

Structure for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)

3D Structure for NP0036780 ((-)-(A-b)-14alpha-benzoyloxy-N-ethyl-6alpha,15alpha-dihydroxy-1alpha,8bet+)