NP-MRD: Showing NP-Card for 2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate (NP0297835)

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Record Information

Version

2.0

Created at

2022-09-10 08:33:06 UTC

Updated at

2022-09-10 08:33:06 UTC

NP-MRD ID

NP0297835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate

Description

7,19-Dimethyl 7,15,21-trihydroxy-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-ene-7,19-dicarboxylate belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. 2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate is found in Musanga cecropioides. 7,19-Dimethyl 7,15,21-trihydroxy-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-ene-7,19-dicarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507482D          

 39 43  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1533004241507482D          

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    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    1.0418    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(O)CC2(C)C(CCC3(C)C2CC=C2C4C(C)(O)C(C)CCC4(CC(O)C32C)C(=O)OC)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O7/c1-18-12-15-31(24(34)38-8)16-22(33)29(6)19(23(31)30(18,7)36)10-11-21-27(4)17-32(37,25(35)39-9)26(2,3)20(27)13-14-28(21,29)5/h10,18,20-23,33,36-37H,11-17H2,1-9H3

> <INCHI_KEY>
RSPHYVJFJQDFQC-UHFFFAOYSA-N

> <FORMULA>
C32H50O7

> <MOLECULAR_WEIGHT>
546.745

> <EXACT_MASS>
546.35565395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.33113039692501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,19-dimethyl 7,15,21-trihydroxy-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene-7,19-dicarboxylate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.667090751999999

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.219856361507649

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.011510950116437

> <JCHEM_PKA_STRONGEST_BASIC>
-2.977588029066033

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
147.88019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,19-dimethyl 7,15,21-trihydroxy-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene-7,19-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      14.465  -0.588   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.417  -1.717   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.916  -1.374   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.868  -2.503   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.973   0.395   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.385  -0.744   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.793  -2.088   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.522  -1.124   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.247  -1.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.244   4.712   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.066   3.579   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.374   3.437   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.164   4.759   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.166   3.460   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.956   2.139   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.838   3.084   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.832   1.945   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   37                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   31                                             
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   19   28   33                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   13   18   32                                             
CONECT   32   31                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   10    5   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
7,19-Dimethyl 7,15,21-trihydroxy-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0,.0,.0,]henicos-12-ene-7,19-dicarboxylic acid	Generator
7,19-Dimethyl 7,15,21-trihydroxy-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene-7,19-dicarboxylic acid	Generator

Chemical Formula

C₃₂H₅₀O₇

Average Mass

546.7450 Da

Monoisotopic Mass

546.35565 Da

IUPAC Name

7,19-dimethyl 7,15,21-trihydroxy-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene-7,19-dicarboxylate

Traditional Name

7,19-dimethyl 7,15,21-trihydroxy-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene-7,19-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(O)CC2(C)C(CCC3(C)C2CC=C2C4C(C)(O)C(C)CCC4(CC(O)C32C)C(=O)OC)C1(C)C

InChI Identifier

InChI=1S/C32H50O7/c1-18-12-15-31(24(34)38-8)16-22(33)29(6)19(23(31)30(18,7)36)10-11-21-27(4)17-32(37,25(35)39-9)26(2,3)20(27)13-14-28(21,29)5/h10,18,20-23,33,36-37H,11-17H2,1-9H3

InChI Key

RSPHYVJFJQDFQC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Musanga cecropioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-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

1-hydroxysteroids

Alternative Parents

Substituents

1-hydroxysteroid
16-hydroxysteroid
11-hydroxysteroid
Delta-5-steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	4.29	ALOGPS
logP	3.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	147.88 m³·mol⁻¹	ChemAxon
Polarizability	61.33 Å³	ChemAxon
Number of Rings	5	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate (NP0297835)

MOL for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)

3D MOL for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)

3D SDF for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)

3D-SDF for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)

PDB for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)

3D PDB for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)

SMILES for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)

INCHI for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)

Structure for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)

3D Structure for NP0297835 (2,7a-dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1h,3ah,4h,5h,6h,7h,8h,9h,10h,11ah,13h,13ah-cyclopenta[a]chrysene-2,7a-dicarboxylate)