NP-MRD: Showing NP-Card for 9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid (NP0246249)

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Record Information

Version

2.0

Created at

2022-09-07 07:39:02 UTC

Updated at

2022-09-07 07:39:02 UTC

NP-MRD ID

NP0246249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid

Description

17-(Acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5,18-dicarboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid is found in Eleutherococcus trifoliatus. 17-(Acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5,18-dicarboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502572D          

 39 43  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 15 36  1  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004251502572D          

 39 43  0  0  0  0            999 V2000
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    8.9982   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9245   -2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   -2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -3.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -4.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343   -3.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2912   -4.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673   -0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.7915    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
  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
 14 15  1  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
 14 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
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 10 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
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC2(C)C3CCC4C5C(CCC5(CCC4(C)C3(C)CCC2C1(C)C(O)=O)C(O)=O)C(=C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)

> <INCHI_KEY>
LIKVRUAPPXCRHS-UHFFFAOYSA-N

> <FORMULA>
C32H48O7

> <MOLECULAR_WEIGHT>
544.729

> <EXACT_MASS>
544.340003886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.001313265397904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5,18-dicarboxylic acid

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.991785932666667

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.878860568146694

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.262837455138939

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9758466890457975

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
145.26889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5,18-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.548  -1.230   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.799  -2.575   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.259  -2.598   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.589  -3.897   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.129  -3.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.878  -2.528   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.418  -2.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.208  -3.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.958  -2.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.748  -3.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.498  -2.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.037  -2.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.828  -3.756   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.368  -3.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.380  -2.573   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.797  -3.178   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.659  -4.712   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.158  -5.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.408  -6.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.868  -6.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.078  -5.102   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.328  -6.447   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.538  -5.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.401  -6.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.789  -6.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.249  -6.494   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.459  -5.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.919  -5.195   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.888  -6.735   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.625  -6.031   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.702  -7.569   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.255  -5.329   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.082  -6.287   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.611  -6.102   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.477  -7.703   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.037  -1.072   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.566  -0.618   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.166  -0.024   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.823   1.477   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   27                                             
CONECT    9    8                                                            
CONECT   10    8   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19   33                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   13   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   10   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    8   28                                                  
CONECT   28   27    5   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
17-(Acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0,.0,.0,]henicosane-5,18-dicarboxylate	Generator
17-(Acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5,18-dicarboxylate	Generator

Chemical Formula

C₃₂H₄₈O₇

Average Mass

544.7290 Da

Monoisotopic Mass

544.34000 Da

IUPAC Name

17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5,18-dicarboxylic acid

Traditional Name

17-(acetyloxy)-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5,18-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(C)C3CCC4C5C(CCC5(CCC4(C)C3(C)CCC2C1(C)C(O)=O)C(O)=O)C(=C)CO

InChI Identifier

InChI=1S/C32H48O7/c1-18(17-33)20-9-14-32(27(37)38)16-15-29(4)21(25(20)32)7-8-22-28(3)12-11-24(39-19(2)34)31(6,26(35)36)23(28)10-13-30(22,29)5/h20-25,33H,1,7-17H2,2-6H3,(H,35,36)(H,37,38)

InChI Key

LIKVRUAPPXCRHS-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
Eleutherococcus trifoliatus	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
18-hydroxysteroid
18-oxosteroid
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Primary 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	4	ALOGPS
logP	4.99	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.27 m³·mol⁻¹	ChemAxon
Polarizability	61 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	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

72822646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid (NP0246249)

MOL for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)

3D MOL for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)

3D SDF for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)

3D-SDF for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)

PDB for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)

3D PDB for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)

SMILES for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)

INCHI for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)

Structure for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)

3D Structure for NP0246249 (9-(acetyloxy)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid)