Structure database (LMSD)

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LM IDLMST01110006
Common NamePetrosterol
Systematic Name(25R)-24R,26R-dimethyl-26,27-cyclo-cholest-5-en-3β-ol
Synonyms(24R,25R,26R)-24,26-dimethyl-26,27-cyclo-cholest-5-en-3β-ol
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCalysterols and cyclopropyl sidechain derivatives [ST0111]
AbbrevST 29:2;O
PubChem CID194249
InChIKeyAOOVLQXWRHMRMX-BFPAFGTMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-18(24-16-20(24)3)6-7-19(2)25-10-11-26-23-9-8-21-17-22(30)12-14-28(21,4)27(23)13-15-29(25,26)5/h8,18-20,22-27,30H,6-7,9-17H2,1-5H3/t18-,19-,20-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H]([C@@H]5C[C@H]5C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
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StatusActive
ReferencesH. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
454.61Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.92Molar
Refractivity
126.54