Structure Database (LMSD)
Common Name
(24R)-1alpha,25-dihydroxy-24-methylvitamin D3 /(24R)-1alpha,25-dihydroxy-24-methylcholecalciferol
Systematic Name
(5Z,7E)-(1S,3R,24R)-24-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
3D model of (24R)-1alpha,25-dihydroxy-24-methylvitamin D3 /(24R)-1alpha,25-dihydroxy-24-methylcholecalciferol
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)
LLPKQBJHBHLEIV-VOTAATGLSA-N
InChi (Click to copy)
InChI=1S/C28H46O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-26,29-31H,3,7-10,13-17H2,1-2,4-6H3/b21-11+,22-12-/t18-,19-,23-,24-,25+,26+,28-/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)CC[C@@H](C)C(O)(C)C)/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
474.33
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.81
Molar Refractivity
130.12
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Created at
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Updated at
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