Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST04030180
Common Name3β,27-dihydroxy-5-cholesten-7-one
Systematic Name(25R)-7-oxo-cholest-5-en-3β,27-diol
Synonyms3β,26-dihydroxy-5-cholesten-7-one
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:2;O3
PubChem CID52931520
CHEBI ID87653
SWISSLIPIDS IDSLM:000485715
InChIKeyLFNAJBFFWWMSEW-HNFKANRHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
Click to highlight InChI
SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@H](C)CO)CC[C@@]4([H])[C@]3([H])C(=O)C=C2C[C@@H](O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.11Molar
Refractivity
121.86