Structure database (LMSD)

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LM IDLMST01030127
Common Name6-Deoxocastasterone
Systematic Namecampestan-2α,3α,22R,23R-tetrol
Synonyms-
Exact Mass
450.3709 (neutral)    Calculate m/z:
FormulaC28H50O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID13870433
HMDB IDHMDB0033984
CHEBI ID20712
InChIKeyVXBLCLVRWCLEOX-BFYSZXNBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
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SMILES
[C@]12(CC[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 Atoms32Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
478.68Topological Polar
Surface Area
80.92Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP5.77Molar
Refractivity
129.84