Structure Database (LMSD)

Common Name
1-(5alpha)-cholestenone
Systematic Name
(5α)-cholest-1-en-3-one
Synonyms
  • 1-(5alpha)-cholesten-3-one
LM ID
LMST01010349
Formula
C27H44O
Exact Mass
Calculate m/z
384.339215
Sum Composition
ST 27:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
IIPHPVVRBVBREZ-UXIWKSIVSA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,18-20,22-25H,6-12,14,16-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@@]3([H])CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
11783955

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 429.73
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.45
Molar Refractivity 117.98

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Created at
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Updated at
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