Structure Database (LMSD)
Common Name
(22E)-(25R)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25R)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol
Systematic Name
(5Z,7E,22E)-(1S,3R,25R)-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25,26-tetrol
Synonyms
3D model of (22E)-(25R)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin D3 / (22E)-(25R)-1alpha,25,26-trihydroxy-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)
JYHXCOMHKCOBKF-PZHXCHGBSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h5,7,9-10,18,22-25,28-31H,2,6,8,11-17H2,1,3-4H3/b7-5+,20-9+,21-10-/t18-,22-,23-,24+,25+,26-,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/C[C@](O)(C)CO)/C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
463.18
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.60
Molar Refractivity
127.38
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Created at
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Updated at
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