Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01080037
Common NameDiosgenin
Systematic Name(25R)-spirost-5-en-3β-diol
Synonyms-
Exact Mass
414.3134 (neutral)    Calculate m/z:
FormulaC27H42O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID99474
CAYMAN ID19847
InChIKeyWQLVFSAGQJTQCK-VKROHFNGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(
28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,1
9+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILESC1[C@H](O)CC2[C@@](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=2)CC[C@@H](C)CO6)C)C1
MS Spectra-     
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 Atoms30Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
425.23Topological Polar
Surface Area
42.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.86Molar
Refractivity
119.73