NP-MRD: Showing NP-Card for (1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one (NP0328682)

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Record Information

Version

2.0

Created at

2022-09-12 12:21:54 UTC

Updated at

2022-09-12 12:21:54 UTC

NP-MRD ID

NP0328682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one

Description

(1S,2S,5S,7S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5-dihydroxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-12-one belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one is found in Theonella swinhoei. Based on a literature review very few articles have been published on (1S,2S,5S,7S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5-dihydroxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-12-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122214212D          

 32 35  0  0  1  0            999 V2000
   -6.8397    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    1.0839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3495    0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9905    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286    1.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3766    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    2.0400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2257    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    4.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    2.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1039    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8946    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    1.5984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8667    0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END


  Mrv1652309122214212D          

 32 35  0  0  1  0            999 V2000
   -6.8397    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    1.0839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3495    0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9905    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286    1.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3766    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    2.0400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2257    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    4.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    2.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1039    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8946    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    1.5984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8667    0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  2  1  6  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0328682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C(=C)[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-24,30,32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,27-,28+,29-/m1/s1

> <INCHI_KEY>
UUNSVTLYXUARLO-IOYHBVEGSA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.684

> <EXACT_MASS>
442.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.249746315458665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5-dihydroxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-12-one

> <JCHEM_LOGP>
5.780855381333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.095738176842094

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.7646358745687

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4447147812810885

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
131.1379

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5-dihydroxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.767   4.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.737   3.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.213   2.023   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -13.719   1.703   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -11.182   0.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.676   1.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.200   2.664   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.170   1.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.231   3.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.755   5.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.248   5.593   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.218   4.448   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.712   4.769   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.942   6.102   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.568   7.509   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.435   5.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.274   4.251   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.941   1.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.607   4.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.727   3.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.061   4.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.061   5.791   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.394   3.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.728   4.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.394   1.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.681   3.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.537   2.594   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.157   2.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.663   1.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.694   2.984   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.218   1.519   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   31                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   17   13   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   12    7   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₃

Average Mass

442.6840 Da

Monoisotopic Mass

442.34470 Da

IUPAC Name

(1S,2S,5S,7S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5-dihydroxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-12-one

Traditional Name

(1S,2S,5S,7S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,5-dihydroxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-12-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C(=C)[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C

InChI Identifier

InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-24,30,32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,27-,28+,29-/m1/s1

InChI Key

UUNSVTLYXUARLO-IOYHBVEGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Theonella swinhoei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
15-oxosteroid
Oxosteroid
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	5.78	ChemAxon
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.14 m³·mol⁻¹	ChemAxon
Polarizability	54.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

27024972

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162945345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one (NP0328682)

MOL for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D MOL for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D SDF for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D-SDF for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

PDB for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D PDB for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

SMILES for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

INCHI for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

Structure for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D Structure for NP0328682 ((1r,5as,7s,9as,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-7,9b-dihydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)