NP-MRD: Showing NP-Card for (1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid (NP0326509)

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Record Information

Version

2.0

Created at

2022-09-12 08:07:33 UTC

Updated at

2022-09-12 08:07:33 UTC

NP-MRD ID

NP0326509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid

Description

2,3-Secotaraxera-14-ene-2,3,28-trioic acid 2,3-dimethyl ester belongs to the class of organic compounds known as 3-carboxy steroids. These are steroid compounds that carry a carboxyl group at the C3-atom of the steroid backbone. (1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid is found in Elateriospermum tapos. Based on a literature review very few articles have been published on 2,3-Secotaraxera-14-ene-2,3,28-trioic acid 2,3-dimethyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210072D          

 38 41  0  0  1  0            999 V2000
    1.1785   -4.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122210072D          

 38 41  0  0  1  0            999 V2000
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    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6525   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0829   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2728   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  2  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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 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
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 18 38  1  0  0  0  0
  6 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@]1(C)[C@@H](CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC(C)(C)CC[C@@]3(CC=C21)C(O)=O)C(C)(C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O6/c1-27(2)16-17-32(25(34)35)15-12-21-29(5)13-10-20(28(3,4)26(36)38-9)31(7,19-24(33)37-8)22(29)11-14-30(21,6)23(32)18-27/h12,20,22-23H,10-11,13-19H2,1-9H3,(H,34,35)/t20-,22-,23-,29-,30+,31-,32+/m0/s1

> <INCHI_KEY>
VVMGZVYQOSAGQE-LWNNOHHKSA-N

> <FORMULA>
C32H50O6

> <MOLECULAR_WEIGHT>
530.746

> <EXACT_MASS>
530.36073933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.034144820570056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aR,6aS,10aS,10bS,12aR)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-6a-carboxylic acid

> <JCHEM_LOGP>
6.452609348999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.771344041580036

> <JCHEM_PKA_STRONGEST_BASIC>
-6.762190647207631

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
146.83200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aR,6aS,10aS,10bS,12aR)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.200  -7.677   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.545  -8.426   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.867  -7.636   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.212  -8.385   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.843  -6.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.714  -6.744   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644  -4.432   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.935  -5.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.353  -2.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.132  -4.723   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.123  -3.559   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.628  -6.178   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.115  -6.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.685  -2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.221  -1.231   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.213  -0.067   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.734  -0.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.254  -5.258   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.758  -6.554   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.709  -5.596   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.197  -5.887   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.685  -6.178   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.677  -5.014   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                                                       
CONECT    6    5    7    8   38                                             
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   38                                             
CONECT   19   18                                                            
CONECT   20   18   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27   33                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   23   34                                                  
CONECT   34   33   20   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   18    6                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
2,3-Secotaraxera-14-ene-2,3,28-trioate 2,3-dimethyl ester	Generator

Chemical Formula

C₃₂H₅₀O₆

Average Mass

530.7460 Da

Monoisotopic Mass

530.36074 Da

IUPAC Name

(1R,2R,4aR,6aS,10aS,10bS,12aR)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-6a-carboxylic acid

Traditional Name

(1R,2R,4aR,6aS,10aS,10bS,12aR)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@]1(C)[C@@H](CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC(C)(C)CC[C@@]3(CC=C21)C(O)=O)C(C)(C)C(=O)OC

InChI Identifier

InChI=1S/C32H50O6/c1-27(2)16-17-32(25(34)35)15-12-21-29(5)13-10-20(28(3,4)26(36)38-9)31(7,19-24(33)37-8)22(29)11-14-30(21,6)23(32)18-27/h12,20,22-23H,10-11,13-19H2,1-9H3,(H,34,35)/t20-,22-,23-,29-,30+,31-,32+/m0/s1

InChI Key

VVMGZVYQOSAGQE-LWNNOHHKSA-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
Elateriospermum tapos	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-carboxy steroids. These are steroid compounds that carry a carboxyl group at the C3-atom of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid acids

Direct Parent

3-carboxy steroids

Alternative Parents

Substituents

3-carboxy steroid
16-oxosteroid
Oxosteroid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
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	6.45	ChemAxon
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.83 m³·mol⁻¹	ChemAxon
Polarizability	61.03 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

21376672

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101844036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid (NP0326509)

MOL for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)

3D MOL for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)

3D SDF for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)

3D-SDF for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)

PDB for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)

3D PDB for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)

SMILES for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)

INCHI for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)

Structure for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)

3D Structure for NP0326509 ((1r,2r,4ar,6as,10as,10bs,12ar)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2h-chrysene-6a-carboxylic acid)