NP-MRD: Showing NP-Card for Previtamin D3 (NP0087527)

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Record Information

Version

2.0

Created at

2022-05-11 16:52:11 UTC

Updated at

2022-05-11 16:52:11 UTC

NP-MRD ID

NP0087527

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Previtamin D3

Description

Previtamin D3 belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Previtamin D3 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921272D          

 32 34  0  0  1  0            999 V2000
   -0.9747    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    5.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    7.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    6.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    8.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    6.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    7.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428    6.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    5.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4248    5.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    7.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    8.4239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3121    5.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6178    6.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    5.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3780    9.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6202    6.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    6.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
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 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 22 12  1  0  0  0  0
 13 23  1  4  0  0  0
 23 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
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 26 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  1  0  0  0
 27 17  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 24 28  1  1  0  0  0
 21 29  1  1  0  0  0
 24 30  1  6  0  0  0
 25 31  1  6  0  0  0
 32 26  1  0  0  0  0
M  END

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
   -3.4997    3.0837    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    2.1821    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1552   -0.4135    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1278    0.3422   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    1.7400   -1.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4222    2.2301   -2.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    2.6962   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998    0.0487    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144    0.3771   -0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4955   -0.3642   -1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5607    1.8381   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    2.6715   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    4.1102    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    3.0772    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8911   -1.1193   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3576    0.9975    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8383    0.8863    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1283   -1.5747    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8064   -3.2150    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -2.5353   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4328   -0.9503    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305221921272D          

 32 34  0  0  1  0            999 V2000
   -0.9747    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4542    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6949    7.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    6.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    8.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    6.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5977    5.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3358    7.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    8.4239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3121    5.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3780    9.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850    9.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    6.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    6.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
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 22 12  1  0  0  0  0
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 26 22  1  0  0  0  0
 27  5  1  1  0  0  0
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 21 29  1  1  0  0  0
 24 30  1  6  0  0  0
 25 31  1  6  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087527

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2([H])C(C=CC3=C(C)CC[C@]([H])(O)C3)=CCC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/t21-,24+,25-,26?,27-/m1/s1

> <INCHI_KEY>
YUGCAAVRZWBXEQ-CJJWQTMXSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26113325725231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-3-{2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
7.067527084333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3144263764392

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3490699029454927

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.29699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-3-{2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.819  10.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.486   8.639   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.676  11.331   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.849   8.639   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.445   9.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.182  10.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.572   8.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.848  10.949   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.515  10.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.602   9.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.230  13.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.157  12.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.663  11.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.755  15.404   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.344  12.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.850  12.801   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.065   8.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.218  14.580   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.486  10.179   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.200  12.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.849  10.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.126  11.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.694  13.116   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.248  15.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.183  10.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.620  11.467   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.590  10.323   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.772  17.189   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       3.515   9.409   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      15.279  16.869   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.891  11.788   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       9.525  12.713   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   27                                                            
CONECT    6    8    9                                                       
CONECT    7   10   17                                                       
CONECT    8    6   19                                                       
CONECT    9    6   21                                                       
CONECT   10    7   22                                                       
CONECT   11   14   20                                                       
CONECT   12   13   22                                                       
CONECT   13   12   23                                                       
CONECT   14   11   24                                                       
CONECT   15   16   25                                                       
CONECT   16   15   26                                                       
CONECT   17    7   27                                                       
CONECT   18   23   24                                                       
CONECT   19    1    2    8                                                  
CONECT   20    3   11   23                                                  
CONECT   21    4    9   25   29                                             
CONECT   22   10   12   26                                                  
CONECT   23   13   18   20                                                  
CONECT   24   14   18   28   30                                             
CONECT   25   15   21   27   31                                             
CONECT   26   16   22   27   32                                             
CONECT   27    5   17   25   26                                             
CONECT   28   24                                                            
CONECT   29   21                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O

Average Mass

384.6377 Da

Monoisotopic Mass

384.33922 Da

IUPAC Name

(1S)-3-{2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol

Traditional Name

(1S)-3-{2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl}-4-methylcyclohex-3-en-1-ol

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CCC2([H])C(C=CC3=C(C)CC[C@]([H])(O)C3)=CCC[C@]12C

InChI Identifier

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/t21-,24+,25-,26?,27-/m1/s1

InChI Key

YUGCAAVRZWBXEQ-CJJWQTMXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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
logP	7.38	ALOGPS
logP	7.07	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.31	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.3 m³·mol⁻¹	ChemAxon
Polarizability	49.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023943

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Previtamin D3

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Previtamin D3 (NP0087527)

MOL for NP0087527 (Previtamin D3)

3D MOL for NP0087527 (Previtamin D3)

3D SDF for NP0087527 (Previtamin D3)

3D-SDF for NP0087527 (Previtamin D3)

PDB for NP0087527 (Previtamin D3)

3D PDB for NP0087527 (Previtamin D3)

SMILES for NP0087527 (Previtamin D3)

INCHI for NP0087527 (Previtamin D3)

Structure for NP0087527 (Previtamin D3)

3D Structure for NP0087527 (Previtamin D3)