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Paeoniflorin sulfite

CAT: 1407-AB2236Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB2236Size:20 mg
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CAS Number
1146967-98-7
Purity
98% (HPLC)
Molecular Formula
C23H28O13S
Molecular Weight
544.53

Chemical Information

Paeoniflorin sulfite
CAS Number1146967-98-7
PubChem CID162642241
IUPAC Name[(1R,2S,3R,5R,6S,8S)-8-methyl-6-sulfinooxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
Molecular FormulaC23H28O13S
Molecular Weight544.5
XLogP-0.7
Topological Polar Surface Area210
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity961
SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OS(=O)O
InChI
InChI=1S/C23H28O13S/c1-20-9-22(36-37(29)30)13-7-23(20,33-18-16(27)15(26)14(25)12(8-24)32-18)21(13,19(34-20)35-22)10-31-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1
InChIKey
VOLJTHZHUMLHDS-HEQFYZJVSA-N
Chemical Structure
2D Structure
2D structure of Paeoniflorin sulfite
CAS: 1146967-98-7
CID: 162642241
Formula: C23H28O13S
MW: 544.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.5
XLogP3-0.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass544.12506212
Monoisotopic Mass544.12506212
Topological Polar Surface Area210 Ų
Heavy Atom Count37
Formal Charge0
Complexity961
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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