Structure database (LMSD)

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LM IDLMST01030128
Common Name6α-Hydroxycastasterone
Systematic Namecampestan-2α,3α,6α,22R,23R-pentol
Synonyms-
Exact Mass
466.3658 (neutral)    Calculate m/z:
FormulaC28H50O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID15542699
CHEBI ID20760
InChIKeyCVXIEYXJQSRIAC-KLUYZAHOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H50O5/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/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1
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SMILES
[C@]12(C[C@H](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
487.47Topological Polar
Surface Area
101.15Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP5.03Molar
Refractivity
131.74