Structure Database (LMSD)
Common Name
(24S)-1alpha,24-dihydroxyvitamin D2 / (24S)-1alpha,24-dihydroxyergocalciferol
Systematic Name
(5Z,7E,22E)-(1S,3R,24S)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24-triol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of (24S)-1alpha,24-dihydroxyvitamin D2 / (24S)-1alpha,24-dihydroxyergocalciferol
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)
ODZFJAXAEXQSKL-WRJREGAQSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-18(2)28(6,31)15-13-19(3)24-11-12-25-21(8-7-14-27(24,25)5)9-10-22-16-23(29)17-26(30)20(22)4/h9-10,13,15,18-19,23-26,29-31H,4,7-8,11-12,14,16-17H2,1-3,5-6H3/b15-13+,21-9+,22-10-/t19-,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=C/[C@@](C)(O)C(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
471.69
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
6.59
Molar Refractivity
130.03
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Created at
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Updated at
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