Structure Database (LMSD)
Common Name
(22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-20-epivitamin D3 / (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-20-epicholecalciferol
Systematic Name
(5Z,7E)-(1S,3R,20R,22R)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,22,25-tetrol
Synonyms
3D model of (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-20-epivitamin D3 / (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-20-epicholecalciferol
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)
MVNLCPMPCIRHIH-JJXUSXGVSA-N
InChi (Click to copy)
InChI=1S/C29H48O4/c1-6-29(33,7-2)16-14-26(31)20(4)24-12-13-25-21(9-8-15-28(24,25)5)10-11-22-17-23(30)18-27(32)19(22)3/h10-11,20,23-27,30-33H,3,6-9,12-18H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24-,25+,26-,27+,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](C)([H])[C@H](O)CCC(O)(CC)CC)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
3
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
500.42
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
6.60
Molar Refractivity
136.71
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Created at
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Updated at
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