Structure database (LMSD)

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LM IDLMST01010269
Common Name15-ketocholestene
Systematic Name3β-hydroxy-5α-cholest-8(14)-en-15-one
Synonyms-
Exact Mass
400.3341 (neutral)    Calculate m/z:
FormulaC27H44O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID10046567
InChIKeyLINVVMHRTUSXHL-GGVPDPBRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26
(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,
26+,27-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC(=O)C4=C3CC[C@@
]2([H])C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
438.52Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.00Molar
Refractivity
120.02