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Wedeliatrilolactone A

CAT: 0926-GGA99329-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-GGA99329-01Size:5 mg
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CAS Number
156993-29-2
Smiles
CC (C) C (=O) OC1C2C (C (C3 (C1C (CCC3OC (=O) C) (C) O) C) OC (=O) C) OC (=O) C2=C
Molecular Formula
C23H32O9
Molecular Weight
452.5 g/mol
Controlled
No

Chemical Information

Wedeliatrilolactone A

Wedeliatrilolactone A has been reported in Melanthera prostrata, Sphagneticola trilobata, and Wollastonia dentata with data available.

CAS Number156993-29-2
PubChem CID15768244
IUPAC Name[(3aR,4R,4aS,5R,8R,8aR,9S,9aR)-8,9-diacetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
Molecular FormulaC23H32O9
Molecular Weight452.5
XLogP2.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity848
SMILES
CC(C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H]([C@@]3([C@@H]1[C@](CC[C@H]3OC(=O)C)(C)O)C)OC(=O)C)OC(=O)C2=C
InChI
InChI=1S/C23H32O9/c1-10(2)20(26)31-16-15-11(3)21(27)32-17(15)19(30-13(5)25)23(7)14(29-12(4)24)8-9-22(6,28)18(16)23/h10,14-19,28H,3,8-9H2,1-2,4-7H3/t14-,15-,16-,17-,18+,19-,22-,23+/m1/s1
InChIKey
KVHFFLLKCQPXDW-ZVSMCMQZSA-N
Chemical Structure
2D Structure
2D structure of Wedeliatrilolactone A
CAS: 156993-29-2
CID: 15768244
Formula: C23H32O9
MW: 452.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass452.20463259
Monoisotopic Mass452.20463259
Topological Polar Surface Area125 Ų
Heavy Atom Count32
Formal Charge0
Complexity848
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

Alternative Products

CatalogName
MBS5763312Wedeliatrilolactone A

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