Paniculoside II

CAT: 0926-KCA12964-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-KCA12964-01Size:5 mg

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CAS Number

60129-64-8

MDL Number

MFCD20260844

Smiles

CC12CCCC (C1CCC34C2C (CC (C3) C (=C) C4O) O) (C) C (=O) OC5C (C (C (C (O5) CO) O) O) O

Molecular Formula

C26H40O9

Molecular Weight

496.6 g/mol

Controlled

Chemical Information

Paniculoside II

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate has been reported in Adenostemma lavenia, Stevia ovata, and other organisms with data available.

CAS Number	60129-64-8
PubChem CID	21593624
IUPAC Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Molecular Formula	C26H40O9
Molecular Weight	496.6
XLogP	0.8
Topological Polar Surface Area	157
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	35
Formal Charge	0
Complexity	879

SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)[C@H]4O)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C26H40O9/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/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22+,24-,25-,26-/m1/s1

InChIKey

OHCCJDCXGVSWSO-WWXRUBGDSA-N

Chemical Structure

2D Structure

CAS: 60129-64-8

CID: 21593624

Formula: C26H40O9

MW: 496.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	496.6
XLogP3	0.8
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	496.26723285
Monoisotopic Mass	496.26723285
Topological Polar Surface Area	157 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	879
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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582738	Paniculoside II
GTR19180087	Paniculoside III
582737	Paniculoside I

Paniculoside II

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