NP-MRD: Showing NP-Card for (1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one (NP0250730)

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Record Information

Version

2.0

Created at

2022-09-07 13:39:24 UTC

Updated at

2022-09-07 13:39:24 UTC

NP-MRD ID

NP0250730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Theonellasterol c 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. Thus, theonellasterol c is considered to be a sterol. (1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one is found in Theonella swinhoei. Based on a literature review a small amount of articles have been published on Theonellasterol c.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652309072215392D          

 32 35  0  0  1  0            999 V2000
   -3.6195    6.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    4.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8457    4.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    4.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3203    3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    5.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    5.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3095    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4049    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    5.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    3.3720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6825    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.9431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5700    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    3.4583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1169    2.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    3.1612    0.0000 C   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 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  2 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 18 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
M  END

  Mrv1652309072215392D          

 32 35  0  0  1  0            999 V2000
   -3.6195    6.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    4.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8457    4.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    4.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3203    3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    5.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    5.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3095    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4049    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    5.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    4.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    3.3720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6825    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.9431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5700    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    3.4583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1169    2.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    3.1612    0.0000 C   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 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  2 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 18 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](CC[C@@H](C)[C@H]1CC(=O)[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(=C)[C@@H]1CC3)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21+,23+,25-,26+,28-,29+,30-/m1/s1

> <INCHI_KEY>
SRPXWUUCXMMCIM-OURBDJLXSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.227672511613356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
6.972849169333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.161301708166214

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.703935531786126

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4160462827469198

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
134.3389

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
1

$$$$

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      -6.756  11.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.436   9.865   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.581   8.835   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.045   9.311   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.261   7.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.796   6.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.651   7.883   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.331   6.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.187   7.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.042   8.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.363   9.944   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.827  10.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.972   9.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.578   7.962   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.756   8.732   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.917  10.263   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.900   7.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.274   6.294   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.044   4.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.274   3.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.584   4.961   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.354   3.627   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.894   3.627   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.664   2.293   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.204   2.293   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.664   4.961   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.894   6.294   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.204   4.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.258   6.455   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.218   4.991   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.402   5.425   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.867   5.901   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   13                                             
CONECT    8    7                                                            
CONECT    9    7   10   32                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    2    7                                                  
CONECT   14   10   15   29                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   14   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    9                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₂

Average Mass

440.7120 Da

Monoisotopic Mass

440.36543 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC[C@@H](CC[C@@H](C)[C@H]1CC(=O)[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(=C)[C@@H]1CC3)C(C)C

InChI Identifier

InChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21+,23+,25-,26+,28-,29+,30-/m1/s1

InChI Key

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Stigmasterols and C24-ethyl derivatives (LMST01040183 )

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	6.97	ChemAxon
pKa (Strongest Acidic)	17.7	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.34 m³·mol⁻¹	ChemAxon
Polarizability	55.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

26399010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52931398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one (NP0250730)

MOL for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D MOL for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D SDF for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D-SDF for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

PDB for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D PDB for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

SMILES for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

INCHI for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

Structure for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)

3D Structure for NP0250730 ((1r,3ar,5ar,7s,9as,11ar)-1-[(2r,5s)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-9a,11a-dimethyl-6-methylidene-1h,2h,3ah,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one)