Structure database (LMSD)

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LM IDLMST01010225
Common Name4,4-Dimethylcholest-8-enol
Systematic Name4,4-Dimethyl-5α-cholesta-8-en-3β-ol
Synonyms-
Exact Mass
414.3862 (neutral)    Calculate m/z:
FormulaC29H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 29:1;O
PubChem CID12070223
HMDB IDHMDB06840
CHEBI ID87044
SWISSLIPIDS IDSLM:000485366
InChIKeyFYHRVINOXYETMN-QGBOJXOESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1
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SMILES
C12CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)C=1CC[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
466.97Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.46Molar
Refractivity
128.80