Structure database (LMSD)

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LM IDLMST01080039
Common NameKaratavegenin C
Systematic Name(25R)-spirost-5-en-2α,3β,24S-triol
Synonyms-
Exact Mass
446.3032 (neutral)    Calculate m/z:
FormulaC27H42O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID52931445
InChIKeyAJYSEUOXJDRNAO-AVTSHUCJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H42O5/c1-14-13-31-27(12-21(14)29)15(2)24-23(32-27)10-19-17-6-5-16-9-20(28)22(30)11-26(16,4)18(17)7-8-25(19,24)3/h5,14-15,17-24,28-30H,6-13H2,1-4H3/t14-,15-,17+,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])CC=C2C[C@@H](O)[C@@H]1O)CC(O)[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 Atoms32Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
442.81Topological Polar
Surface Area
83.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.37Molar
Refractivity
123.53