Structure Database (LMSD)

Common Name
(+)-Villanovane-13alpha,19-diol
Systematic Name
Synonyms
LM ID
LMPR0104150001
Formula
C20H34O3
Exact Mass
Calculate m/z
322.250795
Status
Curated
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)
JQOYABPLXYOYKN-LPFFFRQSSA-N
InChi (Click to copy)
InChI=1S/C20H34O3/c1-17(12-21)6-4-7-18(2)16(17)15(22)9-14-10-19(3,23)13-5-8-20(14,18)11-13/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18+,19+,20-/m0/s1
SMILES (Click to copy)
C1CC[C@@]2(C)[C@@]34CC[C@@H](C3)[C@@](O)(C)C[C@]4([H])C[C@@H](O)[C@]2([H])[C@@]1(CO)C

Other Databases

PubChem CID
42608221

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 331.49
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.97
Molar Refractivity 91.28

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Updated at
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