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Paniculoside I

CAT: 0926-KCA12963-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-KCA12963-01Size:10 mg
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CAS Number
60129-63-7
MDL Number
MFCD20274619
Smiles
CC12CCCC (C1CCC34C2CCC (C3) C (=C) C4O) (C) C (=O) OC5C (C (C (C (O5) CO) O) O) O
Molecular Formula
C26H40O8
Molecular Weight
480.6 g/mol
Controlled
No

Chemical Information

Paniculoside I

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate has been reported in Stevia ovata with data available.

CAS Number60129-63-7
PubChem CID14396747
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Molecular FormulaC26H40O8
Molecular Weight480.6
XLogP2.1
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity847
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C26H40O8/c1-13-14-5-6-17-24(2)8-4-9-25(3,16(24)7-10-26(17,11-14)21(13)31)23(32)34-22-20(30)19(29)18(28)15(12-27)33-22/h14-22,27-31H,1,4-12H2,2-3H3/t14-,15-,16+,17+,18-,19+,20-,21-,22+,24-,25-,26-/m1/s1
InChIKey
RSQGPCRWQCUQBR-HLTNFVLASA-N
Chemical Structure
2D Structure
2D structure of Paniculoside I
CAS: 60129-63-7
CID: 14396747
Formula: C26H40O8
MW: 480.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.6
XLogP32.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass480.27231823
Monoisotopic Mass480.27231823
Topological Polar Surface Area137 Ų
Heavy Atom Count34
Formal Charge0
Complexity847
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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