Structure database (LMSD)

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LM IDLMPR0106030002
Common NamePenta-unsaturated monocyclic botrycoccane
Systematic Name-
Synonyms-
Exact Mass
466.4539 (neutral)    Calculate m/z:
FormulaC34H58
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Botryococcene triterpenoids [PR010603]
PubChem CID42608284
InChIKeyIBJRNORNAWSUOG-LSDHQDQOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H58/c1-13-34(12,23-21-30(8)32-19-18-31(9)33(10,11)24-32)22-20-26(4)1
4-15-28(6)29(7)17-16-27(5)25(2)3/h13,20,22,24,26-28,30-31H,1-2,7,14-19,21,23H2,3
-6,8-12H3/b22-20+
SMILESC1(CCC(=CC1(C)C)C(C)CCC(/C=C/C(C)CCC(C)C(=C)CCC(C)C(=C)C)(C=C)C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings1Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
571.20Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP11.13Molar
Refractivity
156.02