NP-MRD: Showing NP-Card for 1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol (NP0241888)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 02:04:38 UTC

Updated at

2022-09-07 02:04:38 UTC

NP-MRD ID

NP0241888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol

Description

14-(5-Ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-5-ol 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. 1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol is found in Theonella swinhoei. Based on a literature review very few articles have been published on 14-(5-ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-5-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072204042D          

 33 36  0  0  0  0            999 V2000
   -5.7541    5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803    4.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    4.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    5.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    4.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    3.1751    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  0  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  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  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  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  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
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
  7 33  1  0  0  0  0
M  END


  Mrv1652309072204042D          

 33 36  0  0  0  0            999 V2000
   -5.7541    5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9803    4.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    4.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    5.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    4.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    3.1751    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  0  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  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  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  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  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
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
  7 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CCC(C)C1CCC2=C3C(CC4C(=C)C(O)CCC4(C)C3CCC12C)OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-9-22(19(2)3)11-10-20(4)23-12-13-24-29-25(14-16-30(23,24)6)31(7)17-15-27(32)21(5)26(31)18-28(29)33-8/h19-20,22-23,25-28,32H,5,9-18H2,1-4,6-8H3

> <INCHI_KEY>
YDFAHFSQGNVKOA-UHFFFAOYSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.755

> <EXACT_MASS>
456.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.306590699919695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-ol

> <JCHEM_LOGP>
7.308415149333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.095796974505063

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4438476001758302

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
139.9383

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-ol

> <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     -10.741   9.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.421   8.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.565   7.355   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -13.030   7.830   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -11.245   5.848   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.780   5.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.636   6.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.316   4.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.956   7.909   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.812   8.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.347   8.464   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.203   9.494   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.738   9.018   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.027   6.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.562   6.482   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.229   7.252   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.084   6.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.711   4.814   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.711   2.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.401   3.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.369   2.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.909   2.147   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.679   0.813   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.219   0.813   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.679   3.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.909   4.814   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.219   3.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.242   4.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.766   3.511   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.387   3.945   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.851   4.421   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.171   5.927   0.000  0.00  0.00           C+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   33                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   33                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   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   15   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   14    7                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₂

Average Mass

456.7550 Da

Monoisotopic Mass

456.39673 Da

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-ol

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyl-6-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-ol

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)C1CCC2=C3C(CC4C(=C)C(O)CCC4(C)C3CCC12C)OC)C(C)C

InChI Identifier

InChI=1S/C31H52O2/c1-9-22(19(2)3)11-10-20(4)23-12-13-24-29-25(14-16-30(23,24)6)31(7)17-15-27(32)21(5)26(31)18-28(29)33-8/h19-20,22-23,25-28,32H,5,9-18H2,1-4,6-8H3

InChI Key

YDFAHFSQGNVKOA-UHFFFAOYSA-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

Triterpenoid
Stigmastane-skeleton
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	7.31	ChemAxon
pKa (Strongest Acidic)	18.1	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.94 m³·mol⁻¹	ChemAxon
Polarizability	57.31 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

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

73836318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol (NP0241888)

MOL for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D MOL for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D SDF for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D-SDF for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

PDB for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D PDB for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

SMILES for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

INCHI for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

Structure for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D Structure for NP0241888 (1-(5-ethyl-6-methylheptan-2-yl)-4-methoxy-9a,11a-dimethyl-6-methylidene-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)