Structure database (LMSD)

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LM IDLMST01030121
Common NameTeasterone
Systematic Name6-oxo-5α-campestan-3β,22R,23R-triol
Synonyms-
Exact Mass
448.3553 (neutral)    Calculate m/z:
FormulaC28H48O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
PubChem CID13475125
CHEBI ID26863
InChIKeySBSXXCCMIWEPEE-GZKYLSGOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H48O4/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/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
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SMILES
[C@]12(CC(=O)[C@@]3([H])C[C@@H](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
476.04Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.69Molar
Refractivity
128.33