Structure database (LMSD)

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LM IDLMST02020010
Common NameCalusterone (W)
Systematic Name17-hydroxy-7,17-dimethylandrost-4-en-3-one
Synonyms-
Exact Mass
316.2402 (neutral)    Calculate m/z:
FormulaC21H32O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC19 steroids (androgens) and derivatives [ST0202]
LIPIDBANK IDSST0035
PubChem CID16061358
HMDB IDHMDB04627
InChIKeyIVFYLRMMHVYGJH-BVNPTCKKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13?,16-,17-,18+,19-,20-,21?/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C)(O)CC[C@@]4([H])[C@]3([H])C(C)CC2=CC(=O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
334.72Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.80Molar
Refractivity
92.39