NP-MRD: Showing NP-Card for (3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate (NP0153644)

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Record Information

Version

2.0

Created at

2022-09-02 10:20:39 UTC

Updated at

2022-09-02 10:20:39 UTC

NP-MRD ID

NP0153644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate

Description

(3R)-3-{[(2S,4R,5S)-5-[(1S,2S,5S,7S,10R,11S,13S,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate belongs to the class of organic compounds known as 3-beta-hydroxysteroids. These are steroids carrying a beta-hydroxyl group at the 3-position of the steroid backbone. (3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate is found in Isis hippuris. Based on a literature review very few articles have been published on (3R)-3-{[(2S,4R,5S)-5-[(1S,2S,5S,7S,10R,11S,13S,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212202D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022212202D          

 39 43  0  0  1  0            999 V2000
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    4.4745   -6.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -5.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -4.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -4.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -5.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -4.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3031   -4.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -3.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -3.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7831   -4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -4.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9316   -5.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -4.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -3.5223    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
    2.2671   -2.3703    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  1  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   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  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
    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 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
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 24 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
 23 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0153644

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O7/c1-18(28(3,4)37-19(2)33)15-26-31(7,39-32(8,36)38-26)27-25(35)17-24-22-10-9-20-16-21(34)11-13-29(20,5)23(22)12-14-30(24,27)6/h18,20-27,34-36H,9-17H2,1-8H3/t18-,20+,21+,22-,23+,24+,25+,26-,27+,29+,30+,31-,32+/m1/s1

> <INCHI_KEY>
DKNVCYVMINDZKG-FXKAVSNNSA-N

> <FORMULA>
C32H54O7

> <MOLECULAR_WEIGHT>
550.777

> <EXACT_MASS>
550.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
63.94316674588357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(2S,4R,5S)-5-[(1S,2S,5S,7S,10R,11S,13S,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.506299930333332

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.828063648121322

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.577210782676467

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3563837838199815

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
148.75459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(2S,4R,5S)-5-[(1S,2S,5S,7S,10R,11S,13S,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.983 -11.912   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.540 -11.374   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.352 -12.354   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.285  -9.855   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.842  -9.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.399  -8.778   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.304 -10.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.380  -7.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.899  -7.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.400  -6.686   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.881  -6.942   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.195  -8.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.672  -8.094   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.606  -9.632   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.135  -8.189   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.417  -6.575   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.232  -4.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+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    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   38                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   24   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   23   19   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
(3R)-3-{[(2S,4R,5S)-5-[(1S,2S,5S,7S,10R,11S,13S,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₄O₇

Average Mass

550.7770 Da

Monoisotopic Mass

550.38695 Da

IUPAC Name

(3R)-3-{[(2S,4R,5S)-5-[(1S,2S,5S,7S,10R,11S,13S,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H54O7/c1-18(28(3,4)37-19(2)33)15-26-31(7,39-32(8,36)38-26)27-25(35)17-24-22-10-9-20-16-21(34)11-13-29(20,5)23(22)12-14-30(24,27)6/h18,20-27,34-36H,9-17H2,1-8H3/t18-,20+,21+,22-,23+,24+,25+,26-,27+,29+,30+,31-,32+/m1/s1

InChI Key

DKNVCYVMINDZKG-FXKAVSNNSA-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
Isis hippuris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-beta-hydroxysteroids. These are steroids carrying a beta-hydroxyl group at the 3-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

3-beta-hydroxysteroids

Alternative Parents

Substituents

16-beta-hydroxysteroid
16-hydroxysteroid
3-beta-hydroxysteroid
Meta-dioxolane
Cyclic alcohol
Carboxylic acid ester
Orthocarboxylic acid derivative
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.2	ALOGPS
logP	4.51	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.75 m³·mol⁻¹	ChemAxon
Polarizability	63.94 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

163190850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate (NP0153644)

MOL for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)

3D MOL for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)

3D SDF for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)

3D-SDF for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)

PDB for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)

3D PDB for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)

SMILES for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)

INCHI for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)

Structure for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)

3D Structure for NP0153644 ((3r)-3-{[(2s,4r,5s)-5-[(1r,2s,3as,3br,5as,7s,9as,9bs,11as)-2,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-hydroxy-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate)