NP-MRD: Showing NP-Card for (1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate (NP0296262)

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Record Information

Version

2.0

Created at

2022-09-10 05:44:13 UTC

Updated at

2022-09-10 05:44:13 UTC

NP-MRD ID

NP0296262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate

Description

(1R,2R,5S,6S,7S,11S,14R,15R)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-11-hydroxy-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl benzoate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. (1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate is found in Solanum virginianum. Based on a literature review very few articles have been published on (1R,2R,5S,6S,7S,11S,14R,15R)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-11-hydroxy-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102207442D          

 42 46  0  0  1  0            999 V2000
    5.1291   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
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 12 14  1  0  0  0  0
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 38 39  1  1  0  0  0
  3 40  1  0  0  0  0
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 40 42  1  0  0  0  0
M  END

     RDKit          3D

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 39 87  1  0
 39 88  1  0
 39 89  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
M  END


  Mrv1652309102207442D          

 42 46  0  0  1  0            999 V2000
    5.1291   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 14  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  1  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O5/c1-8-25(22(2)3)20-30(38)23(4)27-15-19-37(41)29-21-31(39)33-24(5)32(42-34(40)26-12-10-9-11-13-26)16-17-35(33,6)28(29)14-18-36(27,37)7/h9-13,21-25,27-28,30,32-33,38,41H,8,14-20H2,1-7H3/t23-,24+,25+,27+,28-,30+,32-,33+,35+,36+,37+/m0/s1

> <INCHI_KEY>
SZMPGALUPQEYJH-ZBPLLFHGSA-N

> <FORMULA>
C37H54O5

> <MOLECULAR_WEIGHT>
578.834

> <EXACT_MASS>
578.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.8567199019865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,7S,11S,14R,15R)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-11-hydroxy-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl benzoate

> <JCHEM_LOGP>
7.829086968000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.19339145810708

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.781643107737821

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6624638971329483

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
167.67030000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7S,11S,14R,15R)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-11-hydroxy-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       9.574 -10.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.377  -0.716   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.893  -0.445   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.402  -1.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.925   0.097   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.441   0.368   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.433  -0.809   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.910  -2.257   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.394  -2.529   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.104 -11.569   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   38                                             
CONECT   13   12                                                            
CONECT   14   12   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   33                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   21   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   18   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   14   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    9   12   39                                             
CONECT   39   38                                                            
CONECT   40    3   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,6S,7S,11S,14R,15R)-14-[(2S,3R,5R)-5-Ethyl-3-hydroxy-6-methylheptan-2-yl]-11-hydroxy-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl benzoic acid	Generator

Chemical Formula

C₃₇H₅₄O₅

Average Mass

578.8340 Da

Monoisotopic Mass

578.39712 Da

IUPAC Name

(1R,2R,5S,6S,7S,11S,14R,15R)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-11-hydroxy-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl benzoate

Traditional Name

(1R,2R,5S,6S,7S,11S,14R,15R)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-11-hydroxy-2,6,15-trimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl benzoate

CAS Registry Number

Not Available

SMILES

CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C1=CC=CC=C1)C(C)C

InChI Identifier

InChI=1S/C37H54O5/c1-8-25(22(2)3)20-30(38)23(4)27-15-19-37(41)29-21-31(39)33-24(5)32(42-34(40)26-12-10-9-11-13-26)16-17-35(33,6)28(29)14-18-36(27,37)7/h9-13,21-25,27-28,30,32-33,38,41H,8,14-20H2,1-7H3/t23-,24+,25+,27+,28-,30+,32-,33+,35+,36+,37+/m0/s1

InChI Key

SZMPGALUPQEYJH-ZBPLLFHGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum virginianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
Ecdysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
Delta-7-steroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.83	ChemAxon
pKa (Strongest Acidic)	13.78	ChemAxon
pKa (Strongest Basic)	-0.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	167.67 m³·mol⁻¹	ChemAxon
Polarizability	69.86 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162981885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate (NP0296262)

MOL for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D MOL for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D SDF for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D-SDF for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

PDB for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D PDB for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

SMILES for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

INCHI for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

Structure for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D Structure for NP0296262 ((1r,3as,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a-hydroxy-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)