Paniculoside III

CAT: 0931-TN5600Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-TN5600Size:5 mg

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CAS Number

60129-65-9

Bioactivity

Paniculoside III is a natural product from the metabolites of the algicolous fungus Stevia paniculata.

Smiles

C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@@H]21)C(=C)C3=O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|

Molecular Formula

C26H38O9

Molecular Weight

494.57

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Paniculoside III

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

CAS Number	60129-65-9
PubChem CID	21593625
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 Formula	C26H38O9
Molecular Weight	494.6
XLogP	1.3
Topological Polar Surface Area	154
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	35
Formal Charge	0
Complexity	920

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

CAS: 60129-65-9

CID: 21593625

Formula: C26H38O9

MW: 494.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	494.6
XLogP3	1.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	494.25158279
Monoisotopic Mass	494.25158279
Topological Polar Surface Area	154 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	920
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
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
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Paniculoside III

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