NP-MRD: Showing NP-Card for (2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate (NP0326911)

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Record Information

Version

2.0

Created at

2022-09-12 08:58:03 UTC

Updated at

2022-09-12 08:58:04 UTC

NP-MRD ID

NP0326911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. (2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate is found in Silene viridiflora. Based on a literature review very few articles have been published on (2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210582D          

 41 44  0  0  1  0            999 V2000
    8.0466   -1.3344    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
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  2  4  1  0  0  0  0
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  5 11  1  0  0  0  0
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 40 41  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122210582D          

 41 44  0  0  1  0            999 V2000
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    6.1708   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4083   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4747   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  1  0  0  0
  7 17  1  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  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  6  0  0  0
 23 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
 29 30  1  6  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 16 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0326911

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O10/c1-17(33)40-24-15-28(4)19-7-11-29(5)25(30(6,38)26(41-18(2)34)9-10-27(3,37)16-32)8-12-31(29,39)20(19)13-22(35)21(28)14-23(24)36/h13,19,21,23-26,32,36-39H,7-12,14-16H2,1-6H3/t19-,21-,23+,24-,25-,26+,27+,28+,29+,30+,31+/m0/s1

> <INCHI_KEY>
GFXSCYFAJXZMRJ-LFNQTPLNSA-N

> <FORMULA>
C31H48O10

> <MOLECULAR_WEIGHT>
580.715

> <EXACT_MASS>
580.324747746

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.2182241013901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate

> <JCHEM_LOGP>
0.44520305866666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.750969737200226

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.307067795240165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.067804190719813

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
148.72250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.551   0.135   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.064   4.573   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.762  -0.535   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.194  -2.425   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.033  -2.696   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.438  -3.701   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.963  -3.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.753  -1.965   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.174  -5.016   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.489  -3.280   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.434  -4.496   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.668  -5.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.858  -5.127   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.248  -6.765   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   17                                             
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   40                                             
CONECT   21   20                                                            
CONECT   22   20   23   38                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32                                                            
CONECT   34   26   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   22   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   16   20   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(Acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetic acid	Generator

Chemical Formula

C₃₁H₄₈O₁₀

Average Mass

580.7150 Da

Monoisotopic Mass

580.32475 Da

IUPAC Name

(2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate

Traditional Name

(2R,3R,6R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4-(acetyloxy)-5,11-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H48O10/c1-17(33)40-24-15-28(4)19-7-11-29(5)25(30(6,38)26(41-18(2)34)9-10-27(3,37)16-32)8-12-31(29,39)20(19)13-22(35)21(28)14-23(24)36/h13,19,21,23-26,32,36-39H,7-12,14-16H2,1-6H3/t19-,21-,23+,24-,25-,26+,27+,28+,29+,30+,31+/m0/s1

InChI Key

GFXSCYFAJXZMRJ-LFNQTPLNSA-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 viridiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five 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

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Pentahydroxy bile acid, alcohol, or derivatives
26-hydroxysteroid
Ecdysteroid
25-hydroxysteroid
Steroid ester
20-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
6-oxosteroid
3-beta-hydroxysteroid
Oxosteroid
14-hydroxysteroid
Delta-7-steroid
Fatty alcohol
Cyclohexenone
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
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	0.45	ChemAxon
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.72 m³·mol⁻¹	ChemAxon
Polarizability	63.22 Å³	ChemAxon
Number of Rings	4	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

162892102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate (NP0326911)

MOL for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)

3D MOL for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)

3D SDF for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)

3D-SDF for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)

PDB for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)

3D PDB for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)

SMILES for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)

INCHI for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)

Structure for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)

3D Structure for NP0326911 ((2r,3r,6r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-8-(acetyloxy)-3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6,7-trihydroxy-6-methylheptan-3-yl acetate)