Structure database (LMSD)

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LM IDLMST01080040
Common NameKammogenin
Systematic Name(25R)-12-oxo-spirost-5-en-2α,3β-diol
Synonyms(25R)-2α,3β-dihydroxy-spirost-5-en-12-one
Exact Mass
444.2876 (neutral)    Calculate m/z:
FormulaC27H40O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID12305426
InChIKeyVSDHOXTXGGJBPB-CIKVEIHBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h5,14-15,17-22,24,28-29H,6-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1
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SMILES
C1C2[C@@](C)([C@@]3([H])CC(=O)[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC=2)CC[C@@H](C)CO6)C)C[C@@H](O)[C@@H]1O
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StatusActive
ReferencesSTEROID SAPONINS
S. B. MAHATO, A. N. GANGULY and N. P. SAHU
Phytochemistry, Vol. 21, No. 5. pp. 959-978, 1982
Calculated physicochemical properties (?):
 Heavy Atoms32Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
440.17Topological Polar
Surface Area
80.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.29Molar
Refractivity
122.02