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Benzoylpaeoniflorin

CAT: 0607-N2436-20Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0607-N2436-20Size:20 mg
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CAS Number
38642-49-8
Field of Research
Natural Products
Purity
0.98
Form
A solid
Solubility
≥32.4 mg/mL in EtOH
Smiles
CC12CC(C(C1O)O)(OC2(COC(=O)C3=CC=CC=C3)OC45CC6=COC(=C64)OC5)COC(=O)C7CC(C(C=C7)O)O
Molecular Formula
C30H32O12
Molecular Weight
584.57
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Benzoylpaeoniflorin

Benzoylpaeoniflorin is a terpene glycoside. It has a role as a metabolite.

CAS Number38642-49-8
PubChem CID21631106
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
Molecular FormulaC30H32O12
Molecular Weight584.6
XLogP0.7
Topological Polar Surface Area170
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity1070
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)COC(=O)C7=CC=CC=C7)O)O)O)O
InChI
InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
InChIKey
LATYEZNGPQKAIK-HRCYFWENSA-N
Chemical Structure
2D Structure
2D structure of Benzoylpaeoniflorin
CAS: 38642-49-8
CID: 21631106
Formula: C30H32O12
MW: 584.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.6
XLogP30.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass584.18937645
Monoisotopic Mass584.18937645
Topological Polar Surface Area170 Ų
Heavy Atom Count42
Formal Charge0
Complexity1070
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

Alternative Products

CatalogName
MB31310-01Benzoylpaeoniflorin
A14664-100Benzoylpaeoniflorin 100mg
A14664-25Benzoylpaeoniflorin 25mg
A14664-50Benzoylpaeoniflorin 50mg
A14664-10Benzoylpaeoniflorin 10mg
A14664-5Benzoylpaeoniflorin 5mg
HY-N0852RBenzoylpaeoniflorin (Standard)

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