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ZERANOL ,MLS000028828,MLS000759436,CPD000058866,SAM001246609,SMR000058

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摘 要:ZERANOL ,MLS000028828,MLS000759436,CPD000058866,SAM001246609,SMR000058866, (7R)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),,15,17-trien-13-one,Canonical SMILES: CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O,Isomeric SMILES: CC1CCC[C@@
[Synonyms]
ZERANOL
MLS000028828
MLS000759436
CPD000058866
SAM001246609
SMR000058866

[Structure]
ZERANOL ,MLS000028828,MLS000759436,CPD000058866,SAM001246609,SMR000058

[ Properties Computed from Structure]
Molecular Weight322.39604 [g/mol]
Molecular FormulaC18H26O5
XLogP4.5
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count0
Tautomer Count25
Exact Mass322.178024
MonoIsotopic Mass322.178024
Topological Polar Surface Area87
Heavy Atom Count23
Formal Charge0
Complexity372
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (7R)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),
15,17-trien-13-one
Canonical SMILES: CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O
Isomeric SMILES: CC1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O
InChI: InChI=1/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)
18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12u,14-/m1/s1

 
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