Structure Database (LMSD)

Common Name
19-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol
Systematic Name
Synonyms
LM ID
LMPR0104150003
Formula
C25H42O5
Exact Mass
Calculate m/z
422.303225
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]

String Representations

InChiKey (Click to copy)
FNQCDBBIWXCSFD-VURRPJPOSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C1CC[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

Other Databases

CHEBI ID
194566
PubChem CID
42608223

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 432.93
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.83
Molar Refractivity 116.51

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Created at
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Updated at
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