NP-MRD: Showing NP-Card for (2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate (NP0264220)

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Record Information

Version

2.0

Created at

2022-09-08 07:40:12 UTC

Updated at

2022-09-08 07:40:12 UTC

NP-MRD ID

NP0264220

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate

Description

(2R,3S,6R)-1-(acetyloxy)-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]heptan-2-yl acetate belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. (2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate is found in Sarcophyton glaucum. Based on a literature review very few articles have been published on (2R,3S,6R)-1-(acetyloxy)-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]heptan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209402D          

 39 42  0  0  1  0            999 V2000
    0.8474   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -5.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7366   -3.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6136   -4.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2383   -3.6793    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
  2  3  2  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
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  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
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 16 17  1  6  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  6  0  0  0
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 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082209402D          

 39 42  0  0  1  0            999 V2000
    0.8474   -6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -5.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5660   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -4.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -3.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   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
    4.9853   -1.5952    0.0000 C   0  0  2  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  1  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  1  0  0  0  0  0  0  0  0  0
    6.8898   -0.5288    0.0000 O   0  0  0  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
    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  2  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  1  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0264220

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O7/c1-19(8-9-20(2)31(7,39-22(4)34)18-38-21(3)33)25-10-11-26-24-16-28(36)32(37)17-23(35)12-15-30(32,6)27(24)13-14-29(25,26)5/h19-20,23-28,35-37H,8-18H2,1-7H3/t19-,20+,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
AIWBUMJAKUTVMX-FDGXRRNNSA-N

> <FORMULA>
C32H54O7

> <MOLECULAR_WEIGHT>
550.777

> <EXACT_MASS>
550.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
63.89643054158813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6R)-1-(acetyloxy)-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-2-yl acetate

> <JCHEM_LOGP>
3.9406701293333306

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715005071511072

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28748790470204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728020209621212

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
148.76689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-1-(acetyloxy)-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.582 -12.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.001 -10.726   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.947  -9.510   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.524 -10.515   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.104  -9.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.057  -8.818   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.375  -6.928   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.801  -7.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.012  -9.034   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.017  -6.563   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.861  -0.987   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.595  -6.083   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                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   22   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   21   18   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,6R)-1-(Acetyloxy)-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]heptan-2-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₄O₇

Average Mass

550.7770 Da

Monoisotopic Mass

550.38695 Da

IUPAC Name

(2R,3S,6R)-1-(acetyloxy)-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-2-yl acetate

Traditional Name

(2R,3S,6R)-1-(acetyloxy)-2,3-dimethyl-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-2-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H54O7/c1-19(8-9-20(2)31(7,39-22(4)34)18-38-21(3)33)25-10-11-26-24-16-28(36)32(37)17-23(35)12-15-30(32,6)27(24)13-14-29(25,26)5/h19-20,23-28,35-37H,8-18H2,1-7H3/t19-,20+,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+/m1/s1

InChI Key

AIWBUMJAKUTVMX-FDGXRRNNSA-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
Sarcophyton glaucum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
Steroid ester
3-hydroxysteroid
6-hydroxysteroid
3-beta-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	3.94	ChemAxon
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.77 m³·mol⁻¹	ChemAxon
Polarizability	63.9 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

162969006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate (NP0264220)

MOL for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)

3D MOL for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)

3D SDF for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)

3D-SDF for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)

PDB for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)

3D PDB for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)

SMILES for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)

INCHI for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)

Structure for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)

3D Structure for NP0264220 ((2r,3s,6r)-6-[(1r,3as,3bs,5r,5ar,7s,9ar,9bs,11ar)-5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-1-(acetyloxy)-2,3-dimethylheptan-2-yl acetate)