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Obacunone

CAT: 0926-FO65314-05Size: 50000 mgDry Ice: NoHazardous: No
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CAT#:0926-FO65314-05Size:50000 mg
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CAS Number
751-03-1
MDL Number
MFCD00075888
Smiles
CC1 (C) OC (=O) C=C[C@@]2 (C) [C@H]1CC (=O) [C@]3 (C) [C@@H]2CC[C@@]4 (C) [C@@H] (OC (=O) [C@H]5O[C@@]345) c6cocc6
Molecular Formula
C26H30O7
Molecular Weight
454.51 g/mol
Controlled
No

Chemical Information

Obacunone

Obacunone is a limonoid.

CAS Number751-03-1
PubChem CID119041
IUPAC Name(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
Molecular FormulaC26H30O7
Molecular Weight454.5
XLogP3.2
Topological Polar Surface Area95.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity985
SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C
InChI
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
InChIKey
MAYJEFRPIKEYBL-OASIGRBWSA-N
Chemical Structure
2D Structure
2D structure of Obacunone
CAS: 751-03-1
CID: 119041
Formula: C26H30O7
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass454.19915329
Monoisotopic Mass454.19915329
Topological Polar Surface Area95.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity985
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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