Structure database (LMSD)

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LM IDLMST01080024
Common NameSolagenin
Systematic Name(25S)-3-oxo-5α-spirostan-6α-ol
Synonyms(25S)-6α-hydroxy-5α-spirostan-3-one
Exact Mass
430.3083 (neutral)    Calculate m/z:
FormulaC27H42O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID155860
InChIKeyKALHZODBSBGPIA-VIWRHHLTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-24,29H,5-14H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/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])C[C@H](O)[C@@]2([H])CC(=O)C1)CC[C@H](C)CO6)C
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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 Atoms31Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
434.02Topological Polar
Surface Area
59.90Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP6.12Molar
Refractivity
120.14