Structure database (LMSD)

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LM IDLMPR0104150003
Common Name19-(3-methyl-butanoyloxy)-villanovane-13α,17-diol
Systematic Name-
Synonyms-
Exact Mass
422.3032 (neutral)    Calculate m/z:
FormulaC25H42O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]
PubChem CID42608223
InChIKeyFNQCDBBIWXCSFD-VURRPJPOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H42O5/c1-16(2)10-20(28)30-15-22(3)7-5-8-23(4)21(22)19(27)11-18-13-25
(29,14-26)17-6-9-24(18,23)12-17/h16-19,21,26-27,29H,5-15H2,1-4H3/t17-,18-,19+,21
+,22-,23+,24-,25-/m0/s1
SMILESC1CC[C@@]2(C)[C@@]34CC[C@@H](C3)[C@@](O)(CO)C[C@]4([H])C[C@@H](O)[C@]2([H])[C@@]
1(COC(=O)CC(C)C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
432.93Topological Polar
Surface Area
86.99Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.83Molar
Refractivity
116.51