Albiflorin

C₂₃H₂₈O₁₁CAS 39011-90-0480.47 g/mol

Open in Covalent MOL file

Acetal Alcohol Ester Ether Lactone

Properties

Molecular formula: C₂₃H₂₈O₁₁
Molar mass: 480.47 g/mol
Exact mass: 480.1632 Da
logP: -1.51Crippen estimate
Polar surface area: 172.2 Å²
H-bond donors / acceptors: 5 / 11
Rotatable bonds: 6
Stereocentres: S, R, R, R, S, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number

39011-90-0

SMILES

C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2

InChIKey

QQUHMASGPODSIW-ICECTASOSA-N

InChI

InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1

Weigh it out

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

Names and synonyms

2 names

7-Oxatricyclo[4.3.0.03,9]nonan-8-one, 9-[(benzoyloxy)methyl]-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-methyl-, (1R,3R,4R,6S,9S)-
(1R,3R,4R,6S,9S)-9-[(Benzoyloxy)methyl]-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclo[4.3.0.03,9]nonan-8-one

Work with Albiflorin

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

Oxypaeoniflorin39011-91-149 % similar Benzoylpaeoniflorin38642-49-849 % similar Benzoyloxypaeoniflorin72896-40-346 % similar Sucrose benzoate12738-64-642 % similar Phenyl β-D-glucopyranoside1464-44-437 % similar Phenyl β-D-galactopyranoside2818-58-837 % similar Phenyl α-D-glucopyranoside4630-62-037 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-536 % similar

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

Same formula

Paeoniflorin23180-57-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook