NP-MRD: Showing NP-Card for (1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0247219)

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Record Information

Version

2.0

Created at

2022-09-07 08:58:49 UTC

Updated at

2022-09-07 08:58:49 UTC

NP-MRD ID

NP0247219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one

Description

(1S,2R,7S,10R,11S,13S,14R,15R)-13-hydroxy-14-[(2S,3E)-2-hydroxy-6-methylhept-3-en-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-3-en-5-one belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. (1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one is found in Antipathella subpinnata. Based on a literature review very few articles have been published on (1S,2R,7S,10R,11S,13S,14R,15R)-13-hydroxy-14-[(2S,3E)-2-hydroxy-6-methylhept-3-en-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-3-en-5-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072210582D          

 31 34  0  0  1  0            999 V2000
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   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
    4.9853   -1.5952    0.0000 C   0  0  2  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
    6.6095   -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  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  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
    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
    3.9959   -3.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  1  0  0  0
 10  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  END


  Mrv1652309072210582D          

 31 34  0  0  1  0            999 V2000
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   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
    4.9853   -1.5952    0.0000 C   0  0  2  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
    6.6095   -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  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  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
    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
    3.9959   -3.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  1  0  0  0
 10  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247219

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-17(2)6-5-11-26(4,31)24-23(30)15-22-20-8-7-18-14-19(29)9-12-25(18,3)21(20)10-13-27(22,24)16-28/h5,9,11-12,17-18,20-24,28,30-31H,6-8,10,13-16H2,1-4H3/b11-5+/t18-,20+,21-,22-,23-,24+,25-,26-,27+/m0/s1

> <INCHI_KEY>
OCRDPCHFPJSJIE-CEDIOZQJSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.35275705008304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,7S,10R,11S,13S,14R,15R)-13-hydroxy-14-[(2S,3E)-2-hydroxy-6-methylhept-3-en-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

> <JCHEM_LOGP>
3.5766384249999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.813526767278454

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.144852297177874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7626999290484484

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
125.82179999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7S,10R,11S,13S,14R,15R)-13-hydroxy-14-[(2S,3E)-2-hydroxy-6-methylhept-3-en-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.104  -9.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.740  -6.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+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      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.459  -7.358   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   29                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14   10   30                                             
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₄

Average Mass

430.6290 Da

Monoisotopic Mass

430.30831 Da

IUPAC Name

(1S,2R,7S,10R,11S,13S,14R,15R)-13-hydroxy-14-[(2S,3E)-2-hydroxy-6-methylhept-3-en-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

Traditional Name

(1S,2R,7S,10R,11S,13S,14R,15R)-13-hydroxy-14-[(2S,3E)-2-hydroxy-6-methylhept-3-en-2-yl]-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

CAS Registry Number

Not Available

SMILES

CC(C)C\C=C\[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12CO

InChI Identifier

InChI=1S/C27H42O4/c1-17(2)6-5-11-26(4,31)24-23(30)15-22-20-8-7-18-14-19(29)9-12-25(18,3)21(20)10-13-27(22,24)16-28/h5,9,11-12,17-18,20-24,28,30-31H,6-8,10,13-16H2,1-4H3/b11-5+/t18-,20+,21-,22-,23-,24+,25-,26-,27+/m0/s1

InChI Key

OCRDPCHFPJSJIE-CEDIOZQJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Antipathella subpinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
20-hydroxysteroid
18-hydroxysteroid
3-oxo-delta-1-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
16-beta-hydroxysteroid
16-hydroxysteroid
3-oxo-5-alpha-steroid
Delta-1-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Cyclic ketone
Primary alcohol
Organooxygen compound
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	3.58	ChemAxon
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.82 m³·mol⁻¹	ChemAxon
Polarizability	51.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

163190314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0247219)

MOL for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D MOL for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D SDF for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D-SDF for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

PDB for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D PDB for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

SMILES for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

INCHI for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

Structure for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D Structure for NP0247219 ((1r,2s,3as,3br,5as,9ar,9bs,11ar)-2-hydroxy-1-[(2s,3e)-2-hydroxy-6-methylhept-3-en-2-yl]-11a-(hydroxymethyl)-9a-methyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)