NP-MRD: Showing NP-Card for (1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid (NP0212438)

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Record Information

Version

2.0

Created at

2022-09-05 11:06:22 UTC

Updated at

2022-09-05 11:06:22 UTC

NP-MRD ID

NP0212438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid

Description

(1S,2R,3S,5R,10S,11S,14R,15S,17R)-5-(acetyloxy)-3,17-dihydroxy-2-methyl-14-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-15-carboxylic acid belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence. Based on a literature review very few articles have been published on (1S,2R,3S,5R,10S,11S,14R,15S,17R)-5-(acetyloxy)-3,17-dihydroxy-2-methyl-14-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-15-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213062D          

 38 42  0  0  1  0            999 V2000
    1.4852    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3261   -1.4557    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
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  7 34  1  0  0  0  0
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 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
  5 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052213062D          

 38 42  0  0  1  0            999 V2000
    1.4852    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1264   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -1.9175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9059   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -2.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8071   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599   -3.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3669   -3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941   -3.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -4.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -2.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -2.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4185   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  1  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  6  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
  5 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C(O)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O6/c1-16(2)18(4)30(6)14-25(30)17(3)23-10-11-24-22-9-8-20-12-21(38-19(5)33)13-27(35)31(20,7)28(22)26(34)15-32(23,24)29(36)37/h8,16-18,21-28,34-35H,9-15H2,1-7H3,(H,36,37)/t17-,18+,21+,22-,23+,24-,25-,26+,27-,28+,30+,31+,32-/m0/s1

> <INCHI_KEY>
DZXQTTROFDWABI-WNJZUXGUSA-N

> <FORMULA>
C32H50O6

> <MOLECULAR_WEIGHT>
530.746

> <EXACT_MASS>
530.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.852812645804306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,5R,10S,11S,14R,15S,17R)-5-(acetyloxy)-3,17-dihydroxy-2-methyl-14-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-15-carboxylic acid

> <JCHEM_LOGP>
4.386147011333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.388980995317812

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.65142430258759

> <JCHEM_PKA_STRONGEST_BASIC>
-2.856337836432301

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
146.26729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5R,10S,11S,14R,15S,17R)-5-(acetyloxy)-3,17-dihydroxy-2-methyl-14-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-15-carboxylic acid

> <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       2.772   1.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.780   0.451   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.264   0.722   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.303  -5.217   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.408  -3.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.624  -2.634   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.835  -4.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.307  -4.614   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.912  -5.698   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.618  -6.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.282  -6.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.576  -5.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.359  -7.938   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.206  -5.285   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.439  -5.505   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.381  -4.437   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.342  -2.717   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   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   14   11   27   30                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   10   34                                                  
CONECT   34   33    7   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    5                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3S,5R,10S,11S,14R,15S,17R)-5-(Acetyloxy)-3,17-dihydroxy-2-methyl-14-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0,.0,]heptadec-7-ene-15-carboxylate	Generator

Chemical Formula

C₃₂H₅₀O₆

Average Mass

530.7460 Da

Monoisotopic Mass

530.36074 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C(O)=O)OC(C)=O

InChI Identifier

InChI=1S/C32H50O6/c1-16(2)18(4)30(6)14-25(30)17(3)23-10-11-24-22-9-8-20-12-21(38-19(5)33)13-27(35)31(20,7)28(22)26(34)15-32(23,24)29(36)37/h8,16-18,21-28,34-35H,9-15H2,1-7H3,(H,36,37)/t17-,18+,21+,22-,23+,24-,25-,26+,27-,28+,30+,31+,32-/m0/s1

InChI Key

DZXQTTROFDWABI-WNJZUXGUSA-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 gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Gorgostanes and derivatives

Direct Parent

Gorgostanes and derivatives

Alternative Parents

Substituents

Gorgostane-skeleton
Steroid ester
18-hydroxysteroid
18-oxosteroid
1-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	4.39	ChemAxon
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.27 m³·mol⁻¹	ChemAxon
Polarizability	61.85 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

9504967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11330017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid (NP0212438)

MOL for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D MOL for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D SDF for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D-SDF for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

PDB for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D PDB for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

SMILES for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

INCHI for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

Structure for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)

3D Structure for NP0212438 ((1r,3as,3bs,7r,9s,9ar,9bs,10r,11as)-7-(acetyloxy)-9,10-dihydroxy-9a-methyl-1-[(1r)-1-[(1s,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid)