Structure database (LMSD)

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LM IDLMPR0106180005
Common Name(-)-Ilexol
Systematic Name(-)-7-baueren-3β-ol
Synonyms-
Exact Mass
426.3862 (neutral)    Calculate m/z:
FormulaC30H50O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID42608295
InChIKeyTZVDWGXUGGUMCE-MQXFEUHUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23?,24+,25-,27-,28-,29-,30+/m1/s1
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SMILES
C1C[C@]2(C)[C@@]3([H])CC[C@@]4(C)[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]4(C)C3=CCC2C(C)(C)[C@H]1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
471.91Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
131.16