chempirical

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

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

Weigh it out

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

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 2′-Fluoro-2′-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose97614-43-238 % similar 1-O-Acetyl-2,3,5-tri-O-benzoyl-β-L-ribofuranose3080-30-637 % similar

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

Elsewhere

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