Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01150013
Common NameSpirosolane skeleton
Systematic Name-
Synonyms-
Exact Mass-
Formula-
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSolanidines and alkaloid derivatives [ST0115]
PubChem CID-
CHEBI ID36189
InChIKeyKOZCINYDCJVLDW-RIEAZRPGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6
-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,
22-,23-,24-,25-,26-,27-/m0/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(CCC(C)CN6)O[C@H]5C[C@@]4([H])[
C@]3([H])CCC2CCC1)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
421.29Topological Polar
Surface Area
23.33Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.25Molar
Refractivity
119.90