NP-MRD: Showing NP-Card for (6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid (NP0237264)

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Record Information

Version

2.0

Created at

2022-09-06 20:21:24 UTC

Updated at

2022-09-06 20:21:24 UTC

NP-MRD ID

NP0237264

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid

Description

Zhankuic acid F, also known as zhankuate F, belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. (6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid is found in Taiwanofungus camphoratus. Based on a literature review very few articles have been published on Zhankuic acid F.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062222212D          

 35 38  0  0  1  0            999 V2000
    6.9734   -3.0561    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  1  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  1  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
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3249   -3.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  2  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
    1.7057   -3.7348    0.0000 O   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
    0.3889   -1.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9701   -2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  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  1  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
    2.0450   -0.1548    0.0000 O   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  2  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
    7.6879   -0.9936    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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END


  Mrv1652309062222212D          

 35 38  0  0  1  0            999 V2000
    6.9734   -3.0561    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  1  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  1  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
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3249   -3.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  2  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
    1.7057   -3.7348    0.0000 O   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
    0.3889   -1.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9701   -2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  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  1  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
    2.0450   -0.1548    0.0000 O   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  2  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
    7.6879   -0.9936    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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC(=C)C(C)C(O)=O)[C@H]1CC[C@@]2(O)[C@H]3[C@H](C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)19-9-12-29(35)25-22(31)13-20-18(4)21(30)10-11-27(20,5)24(25)23(32)14-28(19,29)6/h16-20,24-25,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,24+,25-,27+,28-,29-/m1/s1

> <INCHI_KEY>
OHJWNSKAARSLCF-YUJFKFJSSA-N

> <FORMULA>
C29H42O6

> <MOLECULAR_WEIGHT>
486.649

> <EXACT_MASS>
486.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.99580359553048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,2S,6S,7S,10R,11R,14R,15R)-11-hydroxy-2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_LOGP>
4.294160902666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.90748532982997

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.601325946620269

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2555302732869276

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
132.03900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,2S,6S,7S,10R,11R,14R,15R)-11-hydroxy-2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      13.017  -5.705   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.340  -5.929   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.184  -6.972   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.811  -4.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.817  -0.289   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.351  -1.855   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   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   29                                             
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   12   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    7   10   30                                             
CONECT   30   29                                                            
CONECT   31    2   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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
Zhankuate F	Generator

Chemical Formula

C₂₉H₄₂O₆

Average Mass

486.6490 Da

Monoisotopic Mass

486.29814 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=C)C(C)C(O)=O)[C@H]1CC[C@@]2(O)[C@H]3[C@H](C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O

InChI Identifier

InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)19-9-12-29(35)25-22(31)13-20-18(4)21(30)10-11-27(20,5)24(25)23(32)14-28(19,29)6/h16-20,24-25,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,24+,25-,27+,28-,29-/m1/s1

InChI Key

OHJWNSKAARSLCF-YUJFKFJSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergostane-skeleton
Ergosterol-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Steroid acid
3-oxo-5-alpha-steroid
7-oxosteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
14-hydroxysteroid
3-oxosteroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

102065727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid (NP0237264)

MOL for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D MOL for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D SDF for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D-SDF for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

PDB for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D PDB for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

SMILES for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

INCHI for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

Structure for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D Structure for NP0237264 ((6r)-6-[(1r,3ar,3br,5as,6s,9as,9bs,11ar)-3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-decahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)