Structure database (LMSD)

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LM IDLMPR0104150002
Common Name3β-(3-methyl-butanoyloxy)-villanovane-13α,17-diol
Systematic Name-
Synonyms-
Exact Mass
438.2981 (neutral)    Calculate m/z:
FormulaC25H42O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]
PubChem CID42608222
InChIKeySISDWSWQMNJRHZ-FLYLZWCYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H42O6/c1-15(2)9-20(29)31-19-6-7-23(4)21(22(19,3)13-26)18(28)10-17-12
-25(30,14-27)16-5-8-24(17,23)11-16/h15-19,21,26-28,30H,5-14H2,1-4H3/t16-,17-,18+
,19+,21+,22+,23+,24-,25-/m0/s1
SMILES[C@@H]1(OC(=O)CC(C)C)CC[C@@]2(C)[C@@]34CC[C@@H](C3)[C@@](O)(CO)C[C@]4([H])C[C@@H
](O)[C@]2([H])[C@@]1(CO)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
441.72Topological Polar
Surface Area
107.22Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP4.08Molar
Refractivity
118.42