NP-MRD: Showing NP-Card for methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate (NP0213641)

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Record Information

Version

2.0

Created at

2022-09-05 12:41:22 UTC

Updated at

2022-09-05 12:41:22 UTC

NP-MRD ID

NP0213641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate

Description

CHEMBL487488 belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate is found in Garcinia speciosa. Based on a literature review very few articles have been published on CHEMBL487488.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214412D          

 36 39  0  0  1  0            999 V2000
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 18 35  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052214412D          

 36 39  0  0  1  0            999 V2000
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    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 19  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0213641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C\[C@H](O)C[C@@H](C)[C@]1(C)CC(=O)C2=C3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O5/c1-18(27(35)36-8)15-20(32)16-19(2)31(7)17-23(33)26-21-9-10-24-28(3,4)25(34)12-13-29(24,5)22(21)11-14-30(26,31)6/h15,19-20,22,24-25,32,34H,9-14,16-17H2,1-8H3/b18-15+/t19-,20+,22+,24+,25-,29-,30-,31+/m1/s1

> <INCHI_KEY>
SBOYORXZEZYALE-YMHVJQCZSA-N

> <FORMULA>
C31H48O5

> <MOLECULAR_WEIGHT>
500.72

> <EXACT_MASS>
500.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.05844956292128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4R,6R)-4-hydroxy-6-[(1R,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-2-methylhept-2-enoate

> <JCHEM_LOGP>
5.379498081000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48941401728818

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.812950541768554

> <JCHEM_PKA_STRONGEST_BASIC>
-0.835106658922289

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
143.23969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4R,6R)-4-hydroxy-6-[(1R,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-2-methylhept-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.229   2.417   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.764   1.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.241  -0.209   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.275  -0.480   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.233  -1.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.749  -1.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.710  -2.835   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.703  -4.012   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.180  -5.460   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.219  -3.741   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.211  -4.918   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.688  -6.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.839  -6.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.595  -6.083   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                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   35                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   35                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   19   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   18   13   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₅

Average Mass

500.7200 Da

Monoisotopic Mass

500.35017 Da

IUPAC Name

methyl (2E,4R,6R)-4-hydroxy-6-[(1R,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-2-methylhept-2-enoate

Traditional Name

methyl (2E,4R,6R)-4-hydroxy-6-[(1R,2R,5R,7R,14S,15S)-5-hydroxy-2,6,6,14,15-pentamethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-2-methylhept-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C\[C@H](O)C[C@@H](C)[C@]1(C)CC(=O)C2=C3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C

InChI Identifier

InChI=1S/C31H48O5/c1-18(27(35)36-8)15-20(32)16-19(2)31(7)17-23(33)26-21-9-10-24-28(3,4)25(34)12-13-29(24,5)22(21)11-14-30(26,31)6/h15,19-20,22,24-25,32,34H,9-14,16-17H2,1-8H3/b18-15+/t19-,20+,22+,24+,25-,29-,30-,31+/m1/s1

InChI Key

SBOYORXZEZYALE-YMHVJQCZSA-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
Garcinia speciosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
3-hydroxysteroid
3-alpha-hydroxysteroid
Oxosteroid
15-oxosteroid
Hydroxysteroid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	5.38	ChemAxon
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.24 m³·mol⁻¹	ChemAxon
Polarizability	59.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

24704294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate (NP0213641)

MOL for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)

3D MOL for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)

3D SDF for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)

3D-SDF for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)

PDB for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)

3D PDB for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)

SMILES for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)

INCHI for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)

Structure for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)

3D Structure for NP0213641 (methyl (2e,4r,6r)-6-[(1s,5ar,7r,9ar,9br,11as)-7-hydroxy-1,6,6,9a,11a-pentamethyl-3-oxo-2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-2-methylhept-2-enoate)