Structure Database (LMSD)
Common Name
5alpha,6alpha-24S,25-diepoxy-cholesterol
Systematic Name
5α,6α-24S,25-diepoxy-cholestan-3β-ol
Synonyms
- 24,25-5,6 diepoxycholesterol
LM ID
LMST01010384
Formula
Exact Mass
Calculate m/z
416.329045
Sum Composition
Status
Active
3D model of 5alpha,6alpha-24S,25-diepoxy-cholesterol
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)
IUSLCYDEWITGFD-AISCQZDLSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H]3O[C@]43C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H]3O[C@@]3(C)C)CC[C@@]21[H])[H]
References
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
6
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
427.87
Topological Polar Surface Area
45.29
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
7.16
Molar Refractivity
120.63
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Created at
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Updated at
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