NP-MRD: Showing NP-Card for 5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0312248)

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Record Information

Version

2.0

Created at

2022-09-11 08:53:06 UTC

Updated at

2022-09-11 08:53:06 UTC

NP-MRD ID

NP0312248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Description

1,2,14,18,18-Pentamethyl-8-(prop-1-en-2-yl)-17-(sulfooxy)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is found in Schefflera heptaphylla and Schefflera actinophylla. 1,2,14,18,18-Pentamethyl-8-(prop-1-en-2-yl)-17-(sulfooxy)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515152D          

 37 41  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  4 34  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
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 10 48  1  0
M  END


  Mrv1533004171515152D          

 37 41  0  0  0  0            999 V2000
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    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -3.7274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -3.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -4.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -3.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  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  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 34  1  0  0  0  0
  4 34  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OS(O)(=O)=O)C(C)(C)C5CCC34C)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6S/c1-18(2)19-10-15-30(25(31)32)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h19-24H,1,8-17H2,2-7H3,(H,31,32)(H,33,34,35)

> <INCHI_KEY>
YFXBKUYUDSKMET-UHFFFAOYSA-N

> <FORMULA>
C30H48O6S

> <MOLECULAR_WEIGHT>
536.77

> <EXACT_MASS>
536.31716044

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.04965071104093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)-17-(sulfooxy)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
6.694724848000001

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.748312871685885

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2590452853706262

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
142.61730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)-17-(sulfooxy)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.577  -5.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      14.344  -6.958   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      15.135  -5.636   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.666  -7.748   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.023  -6.168   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.663 -10.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.934 -11.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.666 -12.086   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.468 -10.485   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   34   35                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   32                                             
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   18   29                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   20   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   16   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   10   15   33                                             
CONECT   33   32                                                            
CONECT   34   12    4    7                                                  
CONECT   35    7   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
1,2,14,18,18-Pentamethyl-8-(prop-1-en-2-yl)-17-(sulfooxy)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylate	Generator
1,2,14,18,18-Pentamethyl-8-(prop-1-en-2-yl)-17-(sulphooxy)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylate	Generator
1,2,14,18,18-Pentamethyl-8-(prop-1-en-2-yl)-17-(sulphooxy)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylic acid	Generator
1,2,14,18,18-Pentamethyl-8-(prop-1-en-2-yl)-17-(sulfooxy)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylate	Generator
1,2,14,18,18-Pentamethyl-8-(prop-1-en-2-yl)-17-(sulphooxy)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylate	Generator
1,2,14,18,18-Pentamethyl-8-(prop-1-en-2-yl)-17-(sulphooxy)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid	Generator

Chemical Formula

C₃₀H₄₈O₆S

Average Mass

536.7700 Da

Monoisotopic Mass

536.31716 Da

IUPAC Name

1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)-17-(sulfooxy)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

Traditional Name

1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)-17-(sulfooxy)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OS(O)(=O)=O)C(C)(C)C5CCC34C)C12)C(O)=O

InChI Identifier

InChI=1S/C30H48O6S/c1-18(2)19-10-15-30(25(31)32)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h19-24H,1,8-17H2,2-7H3,(H,31,32)(H,33,34,35)

InChI Key

YFXBKUYUDSKMET-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
Heptapleurum heptaphyllum	LOTUS Database	35616633
Schefflera actinophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Sulfated steroid skeleton
18-oxosteroid
18-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	2.09	ALOGPS
logP	6.69	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.62 m³·mol⁻¹	ChemAxon
Polarizability	60.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

14588317

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0312248)

MOL for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D MOL for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D SDF for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D-SDF for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

PDB for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D PDB for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

SMILES for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

INCHI for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

Structure for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D Structure for NP0312248 (5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(sulfooxy)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)