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Paederosidic acid 10mg

CAT: 0628-A14674-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A14674-10Size:10 mg
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CAS Number
18842-98-3

Chemical Information

Paederosidic Acid

Paederosidic acid has been reported in Paederia scandens, Paederia foetida, and Plocama calabrica with data available.

CAS Number18842-98-3
PubChem CID21592249
IUPAC Name(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
Molecular FormulaC18H24O12S
Molecular Weight464.4
XLogP-2.3
Topological Polar Surface Area218
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity754
SMILES
CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C18H24O12S/c1-31-18(26)28-4-6-2-8(20)11-7(15(24)25)5-27-16(10(6)11)30-17-14(23)13(22)12(21)9(3-19)29-17/h2,5,8-14,16-17,19-23H,3-4H2,1H3,(H,24,25)/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
InChIKey
ICTKKPLVSHVNDV-FCVLBCLDSA-N
Chemical Structure
2D Structure
2D structure of Paederosidic Acid
CAS: 18842-98-3
CID: 21592249
Formula: C18H24O12S
MW: 464.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.4
XLogP3-2.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass464.09884737
Monoisotopic Mass464.09884737
Topological Polar Surface Area218 Ų
Heavy Atom Count31
Formal Charge0
Complexity754
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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