Structure database (LMSD)

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LM IDLMST01080012
Common NameKaratavigenin B
Systematic Name(25R)-2-O-benzoyl-spirostan-2α,3β,5α,6β-tetrol
Synonyms(25R)-2α-benzoyloxy-spirostan-3β,5α,6β-triol
Exact Mass
568.3400 (neutral)    Calculate m/z:
FormulaC34H48O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID52931437
InChIKeyHBGXWELPRPGLBB-AJIQOSEBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H48O7/c1-19-10-13-34(39-18-19)20(2)29-26(41-34)15-24-22-14-28(36)33(38)16-25(35)27(40-30(37)21-8-6-5-7-9-21)17-32(33,4)23(22)11-12-31(24,29)3/h5-9,19-20,22-29,35-36,38H,10-18H2,1-4H3/t19-,20+,22-,23+,24+,25-,26+,27-,28-,29+,31+,32-,33+,34-/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])C[C@@H](O)[C@@]2(O)C[C@@H](O)[C@@H]1OC(C1C=CC=CC=1)=O)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 Atoms41Rings7Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
550.31Topological Polar
Surface Area
109.59Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP6.72Molar
Refractivity
155.16