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Paniculoside III

CAT: 0926-KCA12965-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-KCA12965-03Size:50 mg
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CAS Number
60129-65-9
MDL Number
MFCD28100370
Smiles
CC12CCCC (C1CCC34C2C (CC (C3) C (=C) C4=O) O) (C) C (=O) OC5C (C (C (C (O5) CO) O) O) O
Molecular Formula
C26H38O9
Molecular Weight
494.6 g/mol
Controlled
No

Chemical Information

Paniculoside III

Paniculoside III has been reported in Adenostemma lavenia, Stevia ovata, and other organisms with data available.

CAS Number60129-65-9
PubChem CID21593625
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Molecular FormulaC26H38O9
Molecular Weight494.6
XLogP1.3
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity920
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C26H38O9/c1-12-13-9-14(28)20-24(2)6-4-7-25(3,16(24)5-8-26(20,10-13)21(12)32)23(33)35-22-19(31)18(30)17(29)15(11-27)34-22/h13-20,22,27-31H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19-,20+,22+,24-,25-,26-/m1/s1
InChIKey
JSKLOHJUYDOADP-DQGZFUNPSA-N
Chemical Structure
2D Structure
2D structure of Paniculoside III
CAS: 60129-65-9
CID: 21593625
Formula: C26H38O9
MW: 494.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.6
XLogP31.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass494.25158279
Monoisotopic Mass494.25158279
Topological Polar Surface Area154 Ų
Heavy Atom Count35
Formal Charge0
Complexity920
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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