Structure Database (LMSD)
Common Name
5beta,6beta-epoxy-cholesterol
Systematic Name
5β,6β-epoxy-cholestan-3β-ol
Synonyms
- 5beta,6beta-epoxy-cholestanol
LM ID
LMST01010010
Formula
Exact Mass
Calculate m/z
402.34978
Sum Composition
Status
Active
3D model of 5beta,6beta-epoxy-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)
PRYIJAGAEJZDBO-DTLXENBRSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
CC(C)CCC[C@](C)([H])[C@]1([H])[C@]2(C)[C@@]([H])(CC1)[C@@]1(C[C@H]3O[C@@]43C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC2)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
5
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
431.44
Topological Polar Surface Area
32.76
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.46
Molar Refractivity
120.11
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Created at
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Updated at
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