Albiflorin

C23H28O11CAS 39011-90-0480.47 g/mol

Open in Covalent MOL file
HOOOHOHOHOOHOOOO
AcetalAlcoholEsterEtherLactone

Properties

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

Hazards

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

Search the SDS library

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