Structure database (LMSD)

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LM IDLMST01010482
Common NameSaxosterol
Systematic Namecholest-5-en-3β,16β,22R-triol
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 CID-
InChIKeyQDUVMEJWYMFEJG-PDOCSXIWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-16(2)6-9-23(29)17(3)22-15-24(30)25-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-25,28-30H,6,8-15H2,1-5H3/t17-,19-,20+,21-,22+,23+,24+,25+,26-,27+/m0/s1
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SMILES
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@H](O)CCC(C)C)C[C@@H](O)[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic RingsRotatable Bonds5
 van der Waals
Molecular Volume
449.95Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.19Molar
Refractivity
123.37