NP-MRD: Showing NP-Card for (1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate (NP0246768)

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Record Information

Version

2.0

Created at

2022-09-07 08:20:44 UTC

Updated at

2022-09-07 08:20:44 UTC

NP-MRD ID

NP0246768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate

Description

(1R,2R,5S,7R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl benzoate belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. (1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate is found in Silene wallichiana. Based on a literature review very few articles have been published on (1R,2R,5S,7R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210202D          

 41 45  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072210202D          

 41 45  0  0  1  0            999 V2000
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    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  1  0  0  0
 12  9  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 17  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0246768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O7/c1-30(2,38)15-14-28(36)33(5,39)27-13-18-34(40)24-20-26(35)25-19-22(41-29(37)21-9-7-6-8-10-21)11-16-31(25,3)23(24)12-17-32(27,34)4/h6-10,20,22-23,25,27-28,36,38-40H,11-19H2,1-5H3/t22-,23-,25-,27-,28+,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
YPJCFUQHVHIYDL-GOLHVBARSA-N

> <FORMULA>
C34H48O7

> <MOLECULAR_WEIGHT>
568.751

> <EXACT_MASS>
568.340003886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.39244445335544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl benzoate

> <JCHEM_LOGP>
4.180065660333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.965061679645448

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.374350182650616

> <JCHEM_PKA_STRONGEST_BASIC>
-2.627423734269491

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
157.3363

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.370  -9.399   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.051  -6.348   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.893  -0.445   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.402  -1.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.925   0.097   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.441   0.368   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.433  -0.809   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.910  -2.257   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.394  -2.529   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   40                                             
CONECT   16   15                                                            
CONECT   17   15   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   23   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   21   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   17   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   12   15   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,7R,11S,14S,15R)-11-Hydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl benzoic acid	Generator

Chemical Formula

C₃₄H₄₈O₇

Average Mass

568.7510 Da

Monoisotopic Mass

568.34000 Da

IUPAC Name

(1R,2R,5S,7R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl benzoate

Traditional Name

(1R,2R,5S,7R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-8-oxo-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H48O7/c1-30(2,38)15-14-28(36)33(5,39)27-13-18-34(40)24-20-26(35)25-19-22(41-29(37)21-9-7-6-8-10-21)11-16-31(25,3)23(24)12-17-32(27,34)4/h6-10,20,22-23,25,27-28,36,38-40H,11-19H2,1-5H3/t22-,23-,25-,27-,28+,31+,32+,33+,34+/m0/s1

InChI Key

YPJCFUQHVHIYDL-GOLHVBARSA-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
Silene wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Tetrahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
Ecdysteroid
25-hydroxysteroid
22-hydroxysteroid
20-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
Delta-7-steroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Tertiary alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	4.18	ChemAxon
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.34 m³·mol⁻¹	ChemAxon
Polarizability	64.39 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

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

15484991

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate (NP0246768)

MOL for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D MOL for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D SDF for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D-SDF for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

PDB for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D PDB for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

SMILES for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

INCHI for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

Structure for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D Structure for NP0246768 ((1s,3as,5ar,7s,9ar,9br,11ar)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)