NP-MRD: Showing NP-Card for 19,20-di-O-acetylhyatelone B (NP0029634)

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Record Information

Version

2.0

Created at

2021-06-19 21:12:49 UTC

Updated at

2021-06-29 23:57:07 UTC

NP-MRD ID

NP0029634

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19,20-di-O-acetylhyatelone B

Provided By

JEOL Database JEOL Logo

Description

19,20-di-O-acetylhyatelone B is found in Hyatella intestinalis. 19,20-di-O-acetylhyatelone B was first documented in 2006 (Hernaandez-Guerrero, C. J.., et al.). Based on a literature review very few articles have been published on (20R,21R)-4,4,8-Trimethyl-12alpha,20,21-triacetoxy-16beta,17beta-(epoxyethano)-17-hydroxy-D(17a)-homo-5alpha-androstane-17a-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123123D          

 86 90  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    1.4305   -2.5499   -4.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -1.5523   -3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -1.1990   -4.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.6104   -3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.0917   -3.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.6598   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.9417    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -0.7374   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    0.4858   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    2.2204   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.3125   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    3.5348   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    5.5331    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0458    4.1231    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    2.0262   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    1.6577    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    0.6718    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.0746    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 37  1  0
 21 22  1  0
 22 23  1  0
 37 35  1  0
  7  6  1  0
 35 23  1  0
 19 21  1  0
 39  5  1  0
  5  6  1  0
  8  7  1  0
  8 16  1  0
 23 24  1  0
 24 25  1  0
 25 30  1  0
 30 35  1  0
 16 63  1  6
 11 12  1  0
  7 47  1  6
 13 14  1  6
  5  4  1  0
 11 10  1  0
 25 26  1  0
 21 71  1  6
 37 38  2  0
 16 17  1  0
 35 36  1  6
 13 15  1  0
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 17 18  1  0
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  8  9  1  1
  2  1  1  0
 18 19  1  0
  2  3  2  0
 19 20  1  1
 30 31  1  0
  7 19  1  0
 26 27  1  0
 39 40  1  1
 27 28  1  0
 39 21  1  0
 27 29  2  0
 12 13  1  0
 31 32  1  0
 13 16  1  0
 32 33  1  0
  8 10  1  0
 32 34  2  0
 11 53  1  0
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 10 51  1  0
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 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
 20 68  1  0
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 40 86  1  0
 22 72  1  0
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 25 75  1  1
 30 79  1  6
 36 83  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
M  END


  Mrv1652306192123123D          

 86 90  0  0  0  0            999 V2000
   -3.4684   -1.9308   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -2.0116   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.7764    0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -1.1201   -0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.0264    0.3142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7430   -2.1122   -0.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3294   -1.8957   -1.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1208   -3.1312   -2.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3762   -3.4560   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -4.3946   -2.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7343   -5.5644   -2.8978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0186   -5.1662   -4.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9588   -3.9447   -4.4852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9150   -3.5325   -5.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8500    3.1416    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2237    0.6764    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3525   -1.1990   -4.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.6104   -3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2806   -0.9417    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1122    3.5348   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7579    2.0262   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    1.6577    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    0.6718    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.0746    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 37  1  0  0  0  0
 21 22  1  0  0  0  0
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 39  5  1  0  0  0  0
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 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  1  1  0  0  0
  2  1  1  0  0  0  0
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  2  3  2  0  0  0  0
 19 20  1  1  0  0  0
 30 31  1  0  0  0  0
  7 19  1  0  0  0  0
 26 27  1  0  0  0  0
 39 40  1  1  0  0  0
 27 28  1  0  0  0  0
 39 21  1  0  0  0  0
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 31 32  1  0  0  0  0
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 32 34  2  0  0  0  0
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 14 57  1  0  0  0  0
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 15 61  1  0  0  0  0
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  9 48  1  0  0  0  0
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  9 50  1  0  0  0  0
 20 68  1  0  0  0  0
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 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 25 75  1  1  0  0  0
 30 79  1  6  0  0  0
 36 83  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=O)[C@@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]1([H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O9/c1-16(32)37-22-14-20-28(6)12-9-11-27(4,5)19(28)10-13-29(20,7)21-15-23-31(36,26(35)30(21,22)8)24(38-17(2)33)25(40-23)39-18(3)34/h19-25,36H,9-15H2,1-8H3/t19-,20+,21-,22-,23-,24-,25-,28-,29+,30+,31-/m0/s1

> <INCHI_KEY>
NFRSNKMENCMCDE-CSQGSSKKSA-N

> <FORMULA>
C31H46O9

> <MOLECULAR_WEIGHT>
562.7

> <EXACT_MASS>
562.314183061

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.19815443656436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,6R,7R,8S,10R,11S,13R,14S,19S)-7,11-bis(acetyloxy)-8-hydroxy-1,10,14,18,18-pentamethyl-9-oxo-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosan-6-yl acetate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.185281309333334

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.050135571695057

> <JCHEM_PKA_STRONGEST_BASIC>
-4.383030433349283

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
141.80219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,6R,7R,8S,10R,11S,13R,14S,19S)-7,11-bis(acetyloxy)-8-hydroxy-1,10,14,18,18-pentamethyl-9-oxo-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosan-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.468  -1.931  -1.331  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.376  -2.012  -0.310  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.375  -2.776   0.644  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.395  -1.120  -0.616  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.286  -1.026   0.314  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.743  -2.112  -0.055  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.329  -1.896  -1.472  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.121  -3.131  -2.080  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.376  -3.456  -1.241  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.207  -4.395  -2.067  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.734  -5.564  -2.898  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.019  -5.166  -4.338  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.959  -3.945  -4.485  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.915  -3.533  -5.981  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.415  -4.348  -4.191  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.419  -2.776  -3.587  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.204  -1.458  -3.712  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.455  -0.282  -3.073  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.045  -0.494  -1.586  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.331  -0.376  -0.734  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.973   0.609  -1.181  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.434   2.068  -1.343  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.289   3.067  -1.161  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.714   4.137  -0.297  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.370   4.443   0.602  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.060   3.844   1.865  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.633   4.443   2.941  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.307   3.675   4.185  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.316   5.457   2.913  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.624   3.820  -0.031  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.693   3.720   0.921  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.850   3.142   0.518  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.836   3.106   1.643  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.054   2.700  -0.606  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.045   2.527  -0.631  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.815   2.038  -1.731  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.866   1.395   0.394  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.660   1.251   1.331  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.303   0.406   0.216  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.224   0.676   1.426  0.00  0.00           C+0
HETATM   41  H   UNK     0      -4.272  -2.620  -1.058  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.875  -0.917  -1.359  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.079  -2.217  -2.312  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.653  -1.203   1.334  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.231  -3.078  -0.014  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.530  -2.151   0.703  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.446  -1.815  -2.127  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.239  -2.845  -1.508  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.696  -4.495  -1.342  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.191  -3.327  -0.171  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.210  -4.129  -2.444  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.066  -4.755  -1.041  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.986  -6.366  -2.892  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.632  -5.994  -2.442  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.057  -4.943  -4.822  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.432  -6.031  -4.874  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.116  -4.392  -6.631  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.932  -3.136  -6.257  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.666  -2.773  -6.219  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.542  -4.822  -3.218  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.771  -5.076  -4.930  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.090  -3.488  -4.240  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.431  -2.550  -4.024  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.207  -1.552  -3.287  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.353  -1.199  -4.766  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.084   0.610  -3.172  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.556  -0.092  -3.675  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.564   0.660  -0.478  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.281  -0.942   0.196  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.218  -0.737  -1.261  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.173   0.486  -1.928  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.841   2.220  -2.349  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.254   2.313  -0.661  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.112   3.535  -2.140  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.442   5.533   0.686  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.776   3.651   4.332  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.765   4.168   5.047  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.708   2.661   4.109  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.967   4.471  -0.848  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.770   2.658   1.292  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.442   2.499   2.461  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.046   4.123   1.984  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.758   2.026  -1.449  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.703   1.658   1.369  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.652   0.672   2.362  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.002  -0.075   1.554  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   39    6    4   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7    6    8   47   19                                             
CONECT    8    7   16    9   10                                             
CONECT    9    8   48   49   50                                             
CONECT   10   11    8   51   52                                             
CONECT   11   12   10   53   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   14   15   12   16                                             
CONECT   14   13   57   58   59                                             
CONECT   15   13   60   61   62                                             
CONECT   16    8   63   17   13                                             
CONECT   17   16   18   64   65                                             
CONECT   18   17   19   66   67                                             
CONECT   19   21   18   20    7                                             
CONECT   20   19   68   69   70                                             
CONECT   21   22   19   71   39                                             
CONECT   22   21   23   72   73                                             
CONECT   23   22   35   24   74                                             
CONECT   24   23   25                                                       
CONECT   25   24   30   26   75                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   76   77   78                                             
CONECT   29   27                                                            
CONECT   30   25   35   31   79                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   80   81   82                                             
CONECT   34   32                                                            
CONECT   35   37   23   30   36                                             
CONECT   36   35   83                                                       
CONECT   37   39   35   38                                                  
CONECT   38   37                                                            
CONECT   39   37    5   40   21                                             
CONECT   40   39   84   85   86                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   25                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   36                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
   -3.4684   -1.9308   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -2.0116   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747   -2.7764    0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -1.1201   -0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.0264    0.3142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7430   -2.1122   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -1.8957   -1.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1208   -3.1312   -2.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3762   -3.4560   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -4.3946   -2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -5.5644   -2.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -5.1662   -4.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -3.9447   -4.4852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9150   -3.5325   -5.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -4.3482   -4.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -2.7755   -3.5872 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2069   -1.5523   -3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -1.1990   -4.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 82  1  0
M  END

View in JSmol

Synonyms

Value	Source
(20R,21R)-4,4,8-Trimethyl-12a,20,21-triacetoxy-16b,17b-(epoxyethano)-17-hydroxy-D(17a)-homo-5a-androstane-17a-one	Generator
(20R,21R)-4,4,8-Trimethyl-12α,20,21-triacetoxy-16β,17β-(epoxyethano)-17-hydroxy-D(17a)-homo-5α-androstane-17a-one	Generator

Chemical Formula

C₃₁H₄₆O₉

Average Mass

562.7000 Da

Monoisotopic Mass

562.31418 Da

IUPAC Name

(1R,2S,4S,6R,7R,8S,10R,11S,13R,14S,19S)-7,11-bis(acetyloxy)-8-hydroxy-1,10,14,18,18-pentamethyl-9-oxo-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosan-6-yl acetate

Traditional Name

(1R,2S,4S,6R,7R,8S,10R,11S,13R,14S,19S)-7,11-bis(acetyloxy)-8-hydroxy-1,10,14,18,18-pentamethyl-9-oxo-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosan-6-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=O)[C@@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]1([H])O[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C31H46O9/c1-16(32)37-22-14-20-28(6)12-9-11-27(4,5)19(28)10-13-29(20,7)21-15-23-31(36,26(35)30(21,22)8)24(38-17(2)33)25(40-23)39-18(3)34/h19-25,36H,9-15H2,1-8H3/t19-,20+,21-,22-,23-,24-,25-,28-,29+,30+,31-/m0/s1

InChI Key

NFRSNKMENCMCDE-CSQGSSKKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Hyatella intestinalis	JEOL database	Hernaandez-Guerrero, C. J.., et al, Tetrahedron 62, 5392 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tricarboxylic acid or derivatives
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.95	ALOGPS
logP	4.19	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.05	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.8 m³·mol⁻¹	ChemAxon
Polarizability	60.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9788580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11613826

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hernaandez-Guerrero, C. J.., et al. (2006). Hernaandez-Guerrero, C. J.., et al, Tetrahedron 62, 5392 (2006). Tetrahedron.

Showing NP-Card for 19,20-di-O-acetylhyatelone B (NP0029634)

MOL for NP0029634 (19,20-di-O-acetylhyatelone B)

3D MOL for NP0029634 (19,20-di-O-acetylhyatelone B)

3D SDF for NP0029634 (19,20-di-O-acetylhyatelone B)

3D-SDF for NP0029634 (19,20-di-O-acetylhyatelone B)

PDB for NP0029634 (19,20-di-O-acetylhyatelone B)

3D PDB for NP0029634 (19,20-di-O-acetylhyatelone B)

SMILES for NP0029634 (19,20-di-O-acetylhyatelone B)

INCHI for NP0029634 (19,20-di-O-acetylhyatelone B)

Structure for NP0029634 (19,20-di-O-acetylhyatelone B)

3D Structure for NP0029634 (19,20-di-O-acetylhyatelone B)