NP-MRD: Showing NP-Card for 1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone (NP0225789)

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Record Information

Version

2.0

Created at

2022-09-06 04:37:04 UTC

Updated at

2022-09-06 04:37:05 UTC

NP-MRD ID

NP0225789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone

Description

104104-55-4 Belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone. Based on a literature review very few articles have been published on 104104-55-4.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206372D          

 33 37  0  0  1  0            999 V2000
    0.3766   -6.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -6.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -5.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0388   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -3.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4218   -3.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -3.7400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682   -3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -4.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5883   -5.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -5.1562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8365   -5.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -4.4355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6397   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2381   -5.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -3.7023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6180   -2.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -3.7274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4652   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -3.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1144   -4.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -5.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6614   -5.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -4.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  1  0  0  0
 13 33  1  0  0  0  0
 33  4  1  1  0  0  0
  7 33  1  0  0  0  0
M  END


  Mrv1652309062206372D          

 33 37  0  0  1  0            999 V2000
    0.3766   -6.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -6.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -5.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0388   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -3.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4218   -3.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -3.7400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682   -3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -4.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5883   -5.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -5.1562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8365   -5.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -4.4355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6397   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2381   -5.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413   -3.7023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6180   -2.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -3.7274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4652   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -3.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1144   -4.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -5.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6614   -5.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -4.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  1  0  0  0
 13 33  1  0  0  0  0
 33  4  1  1  0  0  0
  7 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O4/c1-16(30)17-8-10-26(4)12-13-27(5)18(23(17)26)14-19(31)24-28(27,6)11-9-20-25(2,3)21(32)15-22(33)29(20,24)7/h17-24,31-33H,8-15H2,1-7H3/t17-,18+,19+,20-,21-,22+,23+,24-,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
CEXMUXAEKDKLDQ-KTBZBUBOSA-N

> <FORMULA>
C29H48O4

> <MOLECULAR_WEIGHT>
460.699

> <EXACT_MASS>
460.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.25500349128238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,5R,8R,9S,10R,12R,13S,14S,15R,17S,19S)-12,15,17-trihydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]ethan-1-one

> <JCHEM_LOGP>
3.7170856003333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.755575630363335

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.213707997153247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8423505856747635

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
130.28799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,5R,8R,9S,10R,12R,13S,14S,15R,17S,19S)-12,15,17-trihydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.703 -12.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.832 -11.011   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.303 -11.465   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.489  -9.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.072  -8.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.210  -7.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.711  -7.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.787  -5.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.461  -5.683   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.659   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.791  -6.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.541  -5.636   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.041  -8.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.832  -9.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.371  -9.625   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.162 -10.947   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.121  -8.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.661  -8.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.911  -9.601   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.410  -6.911   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.620  -5.589   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.080  -5.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.331  -6.958   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.468  -5.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.950  -6.888   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.660  -5.375   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.389  -6.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.740  -8.209   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.280  -8.186   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.991  -9.555   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.451  -9.578   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.701 -10.923   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.502  -8.350   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   33                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   23                                             
CONECT   12   11                                                            
CONECT   13   11   14   33                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   11   24                                             
CONECT   24   23                                                            
CONECT   25   20   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   18   32                                                  
CONECT   32   31                                                            
CONECT   33   13    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₄

Average Mass

460.6990 Da

Monoisotopic Mass

460.35526 Da

IUPAC Name

1-[(1R,2R,5R,8R,9S,10R,12R,13S,14S,15R,17S,19S)-12,15,17-trihydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]ethan-1-one

Traditional Name

1-[(1R,2R,5R,8R,9S,10R,12R,13S,14S,15R,17S,19S)-12,15,17-trihydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12

InChI Identifier

InChI=1S/C29H48O4/c1-16(30)17-8-10-26(4)12-13-27(5)18(23(17)26)14-19(31)24-28(27,6)11-9-20-25(2,3)21(32)15-22(33)29(20,24)7/h17-24,31-33H,8-15H2,1-7H3/t17-,18+,19+,20-,21-,22+,23+,24-,26+,27+,28+,29+/m0/s1

InChI Key

CEXMUXAEKDKLDQ-KTBZBUBOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

6-hydroxysteroids

Alternative Parents

Substituents

6-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	3.72	ChemAxon
pKa (Strongest Acidic)	14.21	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	1	ChemAxon
Refractivity	130.29 m³·mol⁻¹	ChemAxon
Polarizability	54.26 Å³	ChemAxon
Number of Rings	5	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

10283647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21672691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone (NP0225789)

MOL for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)

3D MOL for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)

3D SDF for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)

3D-SDF for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)

PDB for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)

3D PDB for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)

SMILES for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)

INCHI for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)

Structure for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)

3D Structure for NP0225789 (1-[(1r,3ar,5ar,5br,7as,9s,11r,11as,11bs,12r,13ar,13bs)-9,11,12-trihydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone)