NP-MRD: Showing NP-Card for 6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid (NP0292623)

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Record Information

Version

2.0

Created at

2022-09-10 00:14:22 UTC

Updated at

2022-09-10 00:14:22 UTC

NP-MRD ID

NP0292623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid

Description

3-(Propan-2-yl)-6-{5,7,8,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}heptanoic acid belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid is found in Myxoderma platyacanthum. 3-(Propan-2-yl)-6-{5,7,8,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}heptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161516022D          

 35 38  0  0  0  0            999 V2000
    7.6879   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -3.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -2.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9409   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -3.0561    0.0000 O   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
  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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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
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 35 85  1  0
M  END


  Mrv1533004161516022D          

 35 38  0  0  0  0            999 V2000
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    0.9409   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -3.0561    0.0000 O   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
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 14 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
  9 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(CCC(C)C1CC(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O6/c1-16(2)18(12-25(33)34)7-6-17(3)22-14-23(31)26-20-13-24(32)29(35)15-19(30)8-11-28(29,5)21(20)9-10-27(22,26)4/h16-24,26,30-32,35H,6-15H2,1-5H3,(H,33,34)

> <INCHI_KEY>
HEGAQIZAKRFNGS-UHFFFAOYSA-N

> <FORMULA>
C29H50O6

> <MOLECULAR_WEIGHT>
494.713

> <EXACT_MASS>
494.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.72314825122038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(propan-2-yl)-6-{5,7,8,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptanoic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.314052333333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.287457531224511

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.743526757630422

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6743971413913327

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
135.02

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-6-{5,7,8,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      14.351  -6.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.017  -5.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.683  -6.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.389  -7.423   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.171  -6.331   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.305  -4.867   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.018  -3.395   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.684  -5.705   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   30                                                  
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   18   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   14   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    9   13   31                                             
CONECT   31   30                                                            
CONECT   32    4   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Value	Source
3-(Propan-2-yl)-6-{5,7,8,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}heptanoate	Generator
3-(Propan-2-yl)-6-{5,7,8,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptanoate	Generator

Chemical Formula

C₂₉H₅₀O₆

Average Mass

494.7130 Da

Monoisotopic Mass

494.36074 Da

IUPAC Name

3-(propan-2-yl)-6-{5,7,8,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptanoic acid

Traditional Name

3-isopropyl-6-{5,7,8,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(CCC(C)C1CC(O)C2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C)CC(O)=O

InChI Identifier

InChI=1S/C29H50O6/c1-16(2)18(12-25(33)34)7-6-17(3)22-14-23(31)26-20-13-24(32)29(35)15-19(30)8-11-28(29,5)21(20)9-10-27(22,26)4/h16-24,26,30-32,35H,6-15H2,1-5H3,(H,33,34)

InChI Key

HEGAQIZAKRFNGS-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
Myxoderma platyacanthum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
Steroid acid
3-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acid
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen 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	2.76	ALOGPS
logP	3.31	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-0.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.02 m³·mol⁻¹	ChemAxon
Polarizability	57.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

74052590

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid (NP0292623)

MOL for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)

3D MOL for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)

3D SDF for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)

3D-SDF for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)

PDB for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)

3D PDB for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)

SMILES for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)

INCHI for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)

Structure for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)

3D Structure for NP0292623 (6-{3,5,5a,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-3-isopropylheptanoic acid)