Structure database (LMSD)

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LM IDLMST01080000
Common NameSpirostane skeleton
Systematic Name-
Synonyms-
Exact Mass-
Formula-
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID53925414
CHEBI ID26745
InChIKeyINLFWQCRAJUDCR-LYLBMTSKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19?,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CCC2CCC1)CC[C@@]([H])(C)CO6)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
419.08Topological Polar
Surface Area
22.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP7.68Molar
Refractivity
117.85