Structure database (LMSD)

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LM IDLMST01010126
Common Namecholestan-6-oxo-3,5-diol
Systematic Namecholestan-6-oxo-3β,5α-diol
Synonyms-
Exact Mass
418.3447 (neutral)    Calculate m/z:
FormulaC27H46O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:1;O3
PubChem CID159461
CHEBI ID166811
CAYMAN ID10007601
InChIKeySJZZRXMQSAXCFD-ZCBMJONGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-23,28,30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25-,26-,27+/m1/s1
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SMILES
[C@@]12([H])CC(=O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
449.95Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.34Molar
Refractivity
121.95