Structure database (LMSD)

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LM IDLMPR0106200006
Common Name(+)-Filicenal
Systematic Name(-)-3-filicen-23-al
Synonyms-
Exact Mass
426.3862 (neutral)    Calculate m/z:
FormulaC30H50O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Neohopane, fernane, adianane and filicane triterpenoids [PR010620]
PubChem CID42608303
InChIKeyVDIGOFTXNYKMHY-RWLZXCKLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O/c1-20(2)22-11-12-24-27(22,4)15-17-30(7)25-13-14-26(3)21(19-31)9
-8-10-23(26)28(25,5)16-18-29(24,30)6/h19-25H,8-18H2,1-7H3/t21?,22-,23-,24-,25?,2
6-,27-,28+,29+,30-/m1/s1
SMILESC1C[C@@]2([H])[C@]3(C)CC[C@@]4(C)[C@]5([H])CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)C3CC
[C@]2(C)C(C=O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
471.91Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
129.67