chempirical

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

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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 2′-Fluoro-2′-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose97614-43-235 % similar 1-O-Acetyl-2,3,5-tri-O-benzoyl-β-L-ribofuranose3080-30-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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