Structure database (LMSD)

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LM IDLMST01110017
Common Name-
Systematic Name(25R)-5α,6α-epoxy-24R,26R-dimethyl-26,27-cyclo-cholestan-3β-ol
Synonyms-
Exact Mass
428.3654 (neutral)    Calculate m/z:
FormulaC29H48O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCalysterols and cyclopropyl sidechain derivatives [ST0111]
PubChem CID45269343
InChIKeyQPZGFCIOPOCRRK-JCNUMBOPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O2/c1-17(21-14-19(21)3)6-7-18(2)23-8-9-24-22-15-26-29(31-26)16-20(30)10-13-28(29,5)25(22)11-12-27(23,24)4/h17-26,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+/m1/s1
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SMILES
[C@]12(C[C@@H]3O[C@]43C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)[C@@H]3C[C@H]3C)CC[C@@]21[H])[H]
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StatusActive
ReferencesMarine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268
Calculated physicochemical properties (?):
 Heavy Atoms31Rings6Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
453.68Topological Polar
Surface Area
32.76Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.71Molar
Refractivity
127.09