Benzoyloxypaeoniflorin

C30H32O13CAS 72896-40-3600.57 g/mol

Open in Covalent MOL file
OHOOOOHOOOOOHOOHOH
AcetalAlcoholEsterEtherPhenol

Properties

Molecular formula
C30H32O13
Molar mass
600.57 g/mol
Exact mass
600.1843 Da
logP
0.21Crippen estimate
Polar surface area
190.7 Ų
H-bond donors / acceptors
5 / 13
Rotatable bonds
8
Stereocentres
S, R, R, S, R, R, S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
72896-40-3
SMILES
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
VIWQCBZFJFSCLC-HRCYFWENSA-N
InChI
InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

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Names and synonyms

7 names
  • β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate
  • β-D-Glucopyranoside, tetrahydro-5-hydroxy-5b-[[(4-hydroxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate, [1aR-(1aα,2β,3aα,5α,5aα,5bα)]-
  • 2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene, β-D-glucopyranoside deriv.
  • Benzoyloxypeoniflorin
  • Oxypeoniflorin 6′-benzoate
  • Oxypaeoniflorin 6′-benzoate
  • β-Benzoyloxypaeoniflorin

Work with Benzoyloxypaeoniflorin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzoylpaeoniflorin38642-49-893 % similar Oxypaeoniflorin39011-91-182 % similar Paeoniflorin23180-57-681 % similar Albiflorin39011-90-046 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-539 % similar (6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl benzoate10300-20-638 % similar (3S,4S,5R)-5-((Benzoyloxy)methyl)-4-fluorotetrahydrofuran-2,3-diyl diacetate159099-24-837 % similar 2′-Fluoro-2′-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose97614-43-235 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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