Structure database (LMSD)

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LM IDLMST01030129
Common NameCastasterone
Systematic Name6-oxo-campestan-2α,3α,22R,23R-tetrol
Synonyms-
Exact Mass
464.3502 (neutral)    Calculate m/z:
FormulaC28H48O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID133534
CHEBI ID23051
InChIKeyVYUIKSFYFRVQLF-YLNAYWRASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1
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SMILES
[C@]12(CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
484.83Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.95Molar
Refractivity
130.23