Structure Database (LMSD)
Common Name
25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether
Systematic Name
(5Z,7E)-25-hydroxy-9,10-seco-5,7,10(19)-cholestatrien 3R-(1,2-epoxy-propyl)ether
Synonyms
3D model of 25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether
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)
ZVTCDSVEACOJSM-DVVMEBMCSA-N
InChi (Click to copy)
InChI=1S/C29H46O3/c1-20-10-13-24(32-27-19-31-27)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)30/h11-12,21,24-27,30H,1,6-10,13-19H2,2-5H3/b22-11+,23-12-/t21-,24+,25-,26+,27?,29-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)CCCC(C)(O)C)CC[C@@]\23[H])/C(=C)CC[C@@H]1OC1OC1
References
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
479.27
Topological Polar Surface Area
41.99
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
8.26
Molar Refractivity
133.28
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Created at
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Updated at
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