Structure database (LMSD)

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LM IDLMPR0106030004
Common NameBotryococcene (W)
Systematic Name2,3S,7S,10S,13R,16S,20S,21-octamethyl-6,17-dimethylene-10-vinyldocosa-1,11E,21-
triene
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 CID10885141
InChIKeyRRFKZRGEWFCPGV-KWNNYQEVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16
-30(9)31(10)19-17-28(7)25(2)3/h14,21,23,27-30,33H,1-2,4,10-11,15-20,22,24H2,3,5-
9,12-13H3/b23-21+/t27-,28+,29+,30+,33+,34+/m1/s1
SMILESCC(=C)[C@](C)([H])CCC(=C)[C@](C)([H])CC[C@](C)([H])/C=C/[C@@](C=C)(C)CC[C@]([H])
(C)C(=C)CC[C@@]([H])(C(=C)C)C
StatusActive
ReferencesThe absolute configuration of (-)-botryococcene
James D. White, Todd C. Somers, G. Nagabushana. Reddy
J. Am. Chem. Soc., 1986, 108 (17), pp 5352-5353
Calculated physicochemical properties (?):
 Heavy Atoms34Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
580.92Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP11.30Molar
Refractivity
158.11