NP-MRD: Showing NP-Card for 12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+ (NP0032936)

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Record Information

Version

2.0

Created at

2021-06-19 23:37:10 UTC

Updated at

2021-06-30 00:02:25 UTC

NP-MRD ID

NP0032936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+

Provided By

JEOL Database JEOL Logo

Description

12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+ is found in Phyllospongia papyracea. 12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+ was first documented in 2007 (Li, H. -J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101373D          

 96 99  0  0  0  0            999 V2000
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   -3.3770    2.0228    4.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202101373D          

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 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 13 56  1  0  0  0  0
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 13 58  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 38 92  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  3 48  1  1  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  4 49  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032936

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O8/c1-9-21(37)16-27(38)42-22-17-25-33(7)15-12-23-31(5,10-2)13-11-14-32(23,6)24(33)18-26(41-20(4)36)34(25,8)29(30(39)40)28(22)19(3)35/h21-26,28-29,37H,9-18H2,1-8H3,(H,39,40)/t21-,22-,23+,24-,25+,26+,28-,29-,31+,32+,33-,34-/m1/s1

> <INCHI_KEY>
VFBXOXMDEZSTGF-QWVYGYFFSA-N

> <FORMULA>
C34H54O8

> <MOLECULAR_WEIGHT>
590.798

> <EXACT_MASS>
590.381868699

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.07721997404255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-3-{[(3R)-3-hydroxypentanoyl]oxy}-4b,7,10a,12a-tetramethyl-octadecahydrochrysene-1-carboxylic acid

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.152142437333333

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.009055952151495

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201520030251292

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794810775933845

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
156.85630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-3-{[(3R)-3-hydroxypentanoyl]oxy}-4b,7,10a,12a-tetramethyl-tetradecahydrochrysene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
   -5.3234   -1.5152    6.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -1.9778    6.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -0.8550    5.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8920   -1.4099    5.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.3481    4.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    0.9549    4.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    2.0228    4.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.7739    3.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.9111    2.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4202    1.8433    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    0.5896    0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8162    0.5460    1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7027    1.7280    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.7855    0.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8725   -1.8809    1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -2.9698    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -3.9705    2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -3.1246    1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.0572   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -1.0813   -1.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2731   -1.7094   -2.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4365   -0.8689   -3.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -3.1431   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -3.9737   -3.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -4.0751   -4.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -2.7035   -4.0849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8454   -3.0022   -3.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -1.9848   -5.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.6848   -6.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -1.8469   -2.8542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5416   -0.4905   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.1329   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    0.2966   -0.9485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2167    1.4715   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.6050    2.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0058    0.5775    3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    1.5544    3.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -0.6655    3.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    1.8498    3.2689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2507    1.8753    4.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    3.2277    5.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6685    1.7320    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -0.7414    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -3.5188    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5540   -1.7986   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.0252   -4.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4333   -3.0938   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3232   -4.9833   -3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -3.5692   -4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -4.6356   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -4.6922   -4.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4603   -2.1226   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -3.3320   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -1.8415   -5.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -0.9838   -5.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 86  1  0
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 14 59  1  1
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  9 52  1  6
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 35 91  1  1
 41 94  1  0
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 41 96  1  0
 22 66  1  0
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 22 68  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 13 56  1  0
 13 57  1  0
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 28 78  1  0
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 38 92  1  0
 29 80  1  0
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  5 50  1  0
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  3 48  1  1
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  1 44  1  0
  1 45  1  0
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      -5.323  -1.515   6.993  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.994  -1.978   6.420  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.178  -0.855   5.768  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.892  -1.410   5.469  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.807  -0.348   4.474  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.171   0.955   4.077  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.377   2.023   4.639  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.305   0.774   3.043  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.515   1.911   2.631  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.420   1.843   1.100  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.644   0.590   0.613  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.816   0.546   1.219  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.703   1.728   0.746  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.511  -0.786   0.785  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.873  -1.881   1.480  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.644  -2.970   1.749  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.850  -3.970   2.531  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.806  -3.125   1.403  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.416  -1.057  -0.728  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.050  -1.081  -1.221  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.273  -1.709  -2.664  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.437  -0.869  -3.749  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.338  -3.143  -2.711  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.094  -3.974  -3.920  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.607  -4.075  -4.029  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.330  -2.704  -4.085  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.845  -3.002  -3.917  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.120  -1.985  -5.450  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.698  -2.685  -6.679  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.833  -1.847  -2.854  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.542  -0.491  -2.692  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.272   0.133  -1.317  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.767   0.297  -0.949  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.217   1.472  -1.791  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.669   0.605   2.795  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.006   0.578   3.515  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.656   1.554   3.853  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.446  -0.666   3.768  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.122   1.850   3.269  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.251   1.875   4.792  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.282   3.228   5.455  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.347   0.837   5.451  0.00  0.00           O+0
HETATM   43  H   UNK     0      -5.807  -2.339   7.528  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.181  -0.691   7.699  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.010  -1.185   6.209  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.399  -2.425   7.227  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.162  -2.787   5.697  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.034  -0.044   6.493  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.238  -0.677   5.536  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.879  -0.151   4.575  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.686  -1.074   3.661  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.020   2.847   2.899  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.961   2.764   0.730  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.443   1.819   0.713  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.167  -0.262   1.077  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.955   1.676  -0.312  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.240   2.702   0.920  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.668   1.732   1.262  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.571  -0.741   1.068  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.499  -3.519   3.463  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.486  -4.825   2.778  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.006  -4.322   1.932  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.013  -0.326  -1.279  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.881  -2.029  -0.915  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.554  -1.799  -0.553  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.161  -0.025  -4.095  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.395  -0.479  -3.395  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.690  -1.452  -4.637  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.433  -3.094  -2.716  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.055  -3.691  -1.802  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.323  -4.983  -3.818  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.327  -3.569  -4.845  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.969  -4.636  -3.155  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.865  -4.692  -4.897  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.174  -3.803  -4.590  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.460  -2.123  -4.134  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.077  -3.332  -2.898  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.059  -1.841  -5.652  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.564  -0.984  -5.410  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.787  -2.772  -6.624  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.271  -3.681  -6.819  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.466  -2.101  -7.576  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.166  -2.436  -1.982  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.259   0.203  -3.489  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.626  -0.612  -2.776  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.781   1.104  -1.289  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.766  -0.494  -0.562  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.710   1.558  -2.762  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.849   1.386  -2.002  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.381   2.438  -1.308  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.115  -0.279   3.142  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.294  -0.550   4.246  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.436   2.754   2.994  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.668   3.740   5.282  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.425   3.105   6.532  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.108   3.820   5.056  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46   47                                             
CONECT    3    5    2    4   48                                             
CONECT    4    3   49                                                       
CONECT    5    6    3   50   51                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   10    8   39   52                                             
CONECT   10   11    9   53   54                                             
CONECT   11   33   55   12   10                                             
CONECT   12   13   14   11   35                                             
CONECT   13   12   56   57   58                                             
CONECT   14   12   19   15   59                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16   60   61   62                                             
CONECT   18   16                                                            
CONECT   19   20   14   63   64                                             
CONECT   20   19   65   21   33                                             
CONECT   21   23   22   30   20                                             
CONECT   22   21   66   67   68                                             
CONECT   23   21   24   69   70                                             
CONECT   24   25   23   71   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   28   27   25   30                                             
CONECT   27   26   75   76   77                                             
CONECT   28   26   29   78   79                                             
CONECT   29   28   80   81   82                                             
CONECT   30   21   31   83   26                                             
CONECT   31   30   32   84   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   34   11   32   20                                             
CONECT   34   33   88   89   90                                             
CONECT   35   36   12   39   91                                             
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   92                                                       
CONECT   39    9   35   40   93                                             
CONECT   40   41   39   42                                                  
CONECT   41   40   94   95   96                                             
CONECT   42   40                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

RDKit          3D

96 99  0  0  0  0  0  0  0  0999 V2000
   -5.3234   -1.5152    6.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -1.9778    6.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -0.8550    5.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8920   -1.4099    5.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.3481    4.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    0.9549    4.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    2.0228    4.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.7739    3.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.9111    2.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4202    1.8433    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    0.5896    0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8162    0.5460    1.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7027    1.7280    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.7855    0.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8725   -1.8809    1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -2.9698    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -3.9705    2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -3.1246    1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.0572   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -1.0813   -1.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2731   -1.7094   -2.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4365   -0.8689   -3.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -3.1431   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -3.9737   -3.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -4.0751   -4.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -2.7035   -4.0849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8454   -3.0022   -3.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -1.9848   -5.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.6848   -6.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -1.8469   -2.8542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5416   -0.4905   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.1329   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    0.2966   -0.9485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2167    1.4715   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.6050    2.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0058    0.5775    3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    1.5544    3.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -0.6655    3.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    1.8498    3.2689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2507    1.8753    4.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    3.2277    5.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    0.8369    5.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071   -2.3387    7.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -0.6911    7.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099   -1.1845    6.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -2.4247    7.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -2.7867    5.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -0.0444    6.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -0.6774    5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -0.1510    4.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -1.0743    3.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    2.8469    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    2.7643    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    1.8192    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -0.2617    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.6758   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    2.7023    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.7320    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -0.7414    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -3.5188    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -4.8252    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -4.3223    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.3264   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -2.0294   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.7986   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.0252   -4.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.4785   -3.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -1.4515   -4.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -3.0938   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -3.6907   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -4.9833   -3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -3.5692   -4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -4.6356   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -4.6922   -4.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -3.8027   -4.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603   -2.1226   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -3.3320   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -1.8415   -5.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -0.9838   -5.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -2.7715   -6.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -3.6811   -6.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -2.1010   -7.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -2.4357   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    0.2028   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -0.6123   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    1.1043   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -0.4939   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    1.5583   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    1.3859   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    2.4379   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.2786    3.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.5498    4.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    2.7537    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    3.7405    5.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    3.1049    6.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    3.8197    5.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  0
 21 23  1  0
 21 22  1  6
 21 30  1  0
 33 34  1  6
 12 13  1  6
 20 19  1  0
 26 28  1  6
 33 11  1  0
 26 27  1  0
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 24 25  1  0
 15 16  1  0
 24 23  1  0
 16 18  2  0
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 35 36  1  0
 21 20  1  0
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 36 38  1  0
 31 32  1  0
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 12 35  1  0
 28 29  1  0
 11 10  1  0
 36 37  2  0
 10  9  1  0
  9  8  1  0
  9 39  1  0
  8  6  1  0
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  6  5  1  0
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  6  7  2  0
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  2  1  1  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₈

Average Mass

590.7980 Da

Monoisotopic Mass

590.38187 Da

IUPAC Name

(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-3-{[(3R)-3-hydroxypentanoyl]oxy}-4b,7,10a,12a-tetramethyl-octadecahydrochrysene-1-carboxylic acid

Traditional Name

(1S,2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-3-{[(3R)-3-hydroxypentanoyl]oxy}-4b,7,10a,12a-tetramethyl-tetradecahydrochrysene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H54O8/c1-9-21(37)16-27(38)42-22-17-25-33(7)15-12-23-31(5,10-2)13-11-14-32(23,6)24(33)18-26(41-20(4)36)34(25,8)29(30(39)40)28(22)19(3)35/h21-26,28-29,37H,9-18H2,1-8H3,(H,39,40)/t21-,22-,23+,24-,25+,26+,28-,29-,31+,32+,33-,34-/m1/s1

InChI Key

VFBXOXMDEZSTGF-QWVYGYFFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Phyllospongia papyracea	JEOL database	Li, H. -J., et al, J. Nat. Prod. 70, 802 (2007)

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	5.14	ALOGPS
logP	5.15	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.86 m³·mol⁻¹	ChemAxon
Polarizability	66.08 Å³	ChemAxon
Number of Rings	4	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

Li, H. -J., et al. (2007). Li, H. -J., et al, J. Nat. Prod. 70, 802 (2007). J. Nat. Prod..

Showing NP-Card for 12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+ (NP0032936)

MOL for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)

3D MOL for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)

3D SDF for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)

3D-SDF for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)

PDB for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)

3D PDB for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)

SMILES for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)

INCHI for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)

Structure for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)

3D Structure for NP0032936 (12alpha-acetoxy-16alpha-(3'-hydroxypentanoyloxy)-20,24-dimethyl-24-oxosca+)