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
Main
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
References
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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