Structure database (LMSD)

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LM IDLMPR0104220002
Common NamePresphaerol
Systematic Name-
Synonyms-
Exact Mass
290.2610 (neutral)    Calculate m/z:
FormulaC20H34O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Sphaerane diterpenoids [PR010422]
PubChem CID42608234
InChIKeyQOYFRUFHTPXBBI-KFCWCOGWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O/c1-13(2)17-8-9-18-16-10-14(3)6-7-15(16)11-19(4,21)12-20(17,18)5/h10,13,15-18,21H,6-9,11-12H2,1-5H3/t15?,16-,17+,18+,19-,20-/m0/s1
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SMILES
C1[C@]2([H])[C@@]3([H])C=C(C)CCC3C[C@@](O)(C)C[C@@]2(C)[C@@H](C(C)C)C1
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StatusActive
ReferencesTetrahedron Letters, 1981, Vo1.22, N0.41, 4123 - 4126.
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
323.63Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP5.48Molar
Refractivity
89.50