NP-MRD: Showing NP-Card for 2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid (NP0279900)

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Record Information

Version

2.0

Created at

2022-09-09 05:27:15 UTC

Updated at

2022-09-09 05:27:15 UTC

NP-MRD ID

NP0279900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid

Description

2-{9-[(Acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-2-yl}-2-methylpropanoic acid belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. 2-{9-[(Acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-2-yl}-2-methylpropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508322D          

 38 41  0  0  0  0            999 V2000
    0.8146    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -0.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7834   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3235   -2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  9 10  1  0  0  0  0
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 16 37  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241508322D          

 38 41  0  0  0  0            999 V2000
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    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  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
    8.3310   -0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492    0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    0.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6638   -0.0026    0.0000 O   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
    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  0  0  0  0  0  0  0  0  0  0
    6.7826   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173   -0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    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
  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
  6  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 16 37  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1(C)CCC2(C)CCC3(C)C(=CCC4C(C)(CC(O)=O)C(CCC34C)C(C)(C)C(O)=O)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O6/c1-20(33)38-19-28(4)13-14-29(5)15-16-31(7)21(22(29)17-28)9-10-24-30(6,18-25(34)35)23(11-12-32(24,31)8)27(2,3)26(36)37/h9,22-24H,10-19H2,1-8H3,(H,34,35)(H,36,37)

> <INCHI_KEY>
JESASXDHVTZRGJ-UHFFFAOYSA-N

> <FORMULA>
C32H50O6

> <MOLECULAR_WEIGHT>
530.746

> <EXACT_MASS>
530.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.46273818740682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-2-yl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
6.129482891666665

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.894495898442666

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2342164316482

> <JCHEM_PKA_STRONGEST_BASIC>
-6.995009429517268

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
146.5028

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-2-yl}-2-methylpropanoic acid

> <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       1.521   0.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.070  -0.760   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.098  -1.955   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.590  -1.003   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.140  -2.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.636  -1.146   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       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.172  -6.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.685  -6.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.197  -5.887   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.709  -5.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.551  -1.604   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.680  -0.956   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.652   0.239   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.103   1.678   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.172  -0.005   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.661  -5.615   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.750  -3.268   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.041  -4.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.459  -1.756   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.262  -2.977   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.766  -1.522   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      19.270  -4.141   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   38                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   37                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   29                                             
CONECT   15   14                                                            
CONECT   16   14   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14   19   30                                             
CONECT   30   29                                                            
CONECT   31   26   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   16   10   38                                                  
CONECT   38   37    6                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-2-yl}-2-methylpropanoate	Generator

Chemical Formula

C₃₂H₅₀O₆

Average Mass

530.7460 Da

Monoisotopic Mass

530.36074 Da

IUPAC Name

2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-2-yl}-2-methylpropanoic acid

Traditional Name

2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-2-yl}-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1(C)CCC2(C)CCC3(C)C(=CCC4C(C)(CC(O)=O)C(CCC34C)C(C)(C)C(O)=O)C2C1

InChI Identifier

InChI=1S/C32H50O6/c1-20(33)38-19-28(4)13-14-29(5)15-16-31(7)21(22(29)17-28)9-10-24-30(6,18-25(34)35)23(11-12-32(24,31)8)27(2,3)26(36)37/h9,22-24H,10-19H2,1-8H3,(H,34,35)(H,36,37)

InChI Key

JESASXDHVTZRGJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

16-oxosteroids

Alternative Parents

Substituents

20-hydroxysteroid
Diterpenoid
17-carboxy steroid
Steroid acid
16-hydroxysteroid
16-oxosteroid
Hydroxysteroid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	6.03	ALOGPS
logP	6.13	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-7	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	7	ChemAxon
Refractivity	146.5 m³·mol⁻¹	ChemAxon
Polarizability	61.46 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

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-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid (NP0279900)

MOL for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)

3D MOL for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)

3D SDF for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)

3D-SDF for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)

PDB for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)

3D PDB for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)

SMILES for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)

INCHI for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)

Structure for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)

3D Structure for NP0279900 (2-{9-[(acetyloxy)methyl]-1-(carboxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-2-yl}-2-methylpropanoic acid)