Structure database (LMSD)

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LM IDLMST01110001
Common NameCalysterol
Systematic Name23,28-cyclostigmasta-5,23(24)-dien-3β-ol
Synonyms-
Exact Mass
410.3549 (neutral)    Calculate m/z:
FormulaC29H46O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCalysterols and cyclopropyl sidechain derivatives [ST0111]
PubChem CID9547214
InChIKeyCPOLWWXFYSOOCH-YKCJVXPMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H46O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h7,17-19,21-22,24-26,30H,8-16H2,1-6H3/t18-,19-,21+,22+,24-,25+,26+,28+,29-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC5[C@@]([H])(C)C=5C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
451.97Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.84Molar
Refractivity
126.52