Free Chemical Databases
-
[Synonyms]
NCI60_001761
[Structure]
[ Properties Computed from Structure]
Molecular Weight 334.4498 [g/mol] Molecular Formula C20H30O4 XLogP 2.5 H-Bond Donor 2 H-Bond Acceptor 4 Rotatable Bond Count 0 Exact Mass 334.214409 MonoIsotopic Mass 334.214409 Topological Polar Surface Area 66.8 Heavy Atom Count 24 Formal Charge 0 Complexity 546 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 5 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 2 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 4,12-dihydroxy-2,6,
10-trimethyl-14-methylidene-16-oxabicyclo[11.3.1]heptadeca-5,
9-dien-15-one
Canonical SMILES: CC1CC(C=C(CCC=C(CC(C2CC1OC(=O)C2=C)O)C)C)O
InChI: InChI=1/C20H30O4/c1-12-6-5-7-13(2)9-18(22)17-11-19(24-20(23)15(17)4)14
(3)10-16(21)8-12/h7-8,14,16-19,21-22H,4-6,9-11H2,1-3H3
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