Structure database (LMSD)

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LM IDLMST01030131
Common Name3-Dehydroteasterone
Systematic Name3,6-dioxo-campestan-22R,23R-diol
Synonyms-
Exact Mass
446.3396 (neutral)    Calculate m/z:
FormulaC28H46O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID14353979
CHEBI ID20000
InChIKeySVBMASFUJDIDJC-XFJIFGBKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
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SMILES
[C@]12(CC(=O)[C@@]3([H])CC(=O)CC[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
473.40Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.62Molar
Refractivity
126.82