Paeoniflorin

CAT: 0926-MP08290-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0926-MP08290-02Size:500 mg

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CAS Number

23180-57-6

Synonyms

9[ (Benzoyioxy) methyl]-1- (β-D-glucopyranosyloxy) -4,8-epoxy-6-methyl-7-oxaticyclo[4,3,0,0]nonane

MDL Number

MFCD00869331

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) O

Molecular Formula

C23H28O11

Molecular Weight

480.46 g/mol

Controlled

Chemical Information

Paeoniflorin

Paeoniflorin is a terpene glycoside.

CAS Number	23180-57-6
PubChem CID	442534
IUPAC Name	[(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-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 Formula	C23H28O11
Molecular Weight	480.5
XLogP	-1
Topological Polar Surface Area	164
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	34
Formal Charge	0
Complexity	849

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)O

InChI

InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1

InChIKey

YKRGDOXKVOZESV-WRJNSLSBSA-N

Chemical Structure

2D Structure

CAS: 23180-57-6

CID: 442534

Formula: C23H28O11

MW: 480.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	480.5
XLogP3	-1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	480.16316171
Monoisotopic Mass	480.16316171
Topological Polar Surface Area	164 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	849
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
294448-01	Paeoniflorin
461941-01	Paeoniflorin (>80%)
TBW01667	Paeoniflorin sulfite

Paeoniflorin

Chemical Information

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