Structure database (LMSD)

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LM IDLMST01010135
Common Name6α-hydroxycholestanol
Systematic Namecholestan-3β,6α-diol
Synonyms-
Exact Mass
404.3654 (neutral)    Calculate m/z:
FormulaC27H48O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID6367315
CAYMAN ID25715
InChIKeyPMWTYEQRXYIMND-XNZKQLDXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27
(24,5)23(20)12-14-26(21,22)4/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+
,24-,25+,26-,27-/m1/s1
SMILES[C@]12(C[C@H](O)[C@@]3([H])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])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
443.80Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.01Molar
Refractivity
121.49