Benzoylpaeoniflorin

C30H32O12CAS 38642-49-8584.57 g/mol

Open in Covalent MOL file
OHOOOOOOOOHOOHOH
AcetalAlcoholEsterEther

Properties

Molecular formula
C30H32O12
Molar mass
584.57 g/mol
Exact mass
584.1894 Da
logP
0.51Crippen estimate
Polar surface area
170.4 Ų
H-bond donors / acceptors
4 / 12
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
38642-49-8
SMILES
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
LATYEZNGPQKAIK-HRCYFWENSA-N
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

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Names and synonyms

3 names
  • β-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, 6-benzoate
  • β-D-Glucopyranoside, 5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-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.

Work with Benzoylpaeoniflorin

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

Benzoyloxypaeoniflorin72896-40-393 % similar Paeoniflorin23180-57-687 % similar Oxypaeoniflorin39011-91-175 % similar Albiflorin39011-90-049 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-542 % similar (6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl benzoate10300-20-641 % similar (3S,4S,5R)-5-((Benzoyloxy)methyl)-4-fluorotetrahydrofuran-2,3-diyl diacetate159099-24-839 % similar 2′-Fluoro-2′-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose97614-43-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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