Structure Database (LMSD)
Common Name
1alpha,25-dihydroxy-22,23-didehydrovitamin D3 / 1alpha,25-dihydroxy-22,23-didehydrocholecalciferol
Systematic Name
(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol
Synonyms
3D model of 1alpha,25-dihydroxy-22,23-didehydrovitamin D3 / 1alpha,25-dihydroxy-22,23-didehydrocholecalciferol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PVMSHKLGXLTEAP-VPJXIOEYSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h6,8,10-11,18,22-25,28-30H,2,7,9,12-17H2,1,3-5H3/b8-6+,20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)/C=C/CC(O)(C)C)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
454.39
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.34
Molar Refractivity
125.48
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Created at
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Updated at
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