chempirical

Prim-O-glucosylcimifugin

C22H28O11CAS 80681-45-4468.46 g/mol

Open in Covalent MOL file
OOOOHOHOHOOHOOOH
AcetalAlcoholEther

Properties

Molecular formula
C22H28O11
Molar mass
468.46 g/mol
Exact mass
468.1632 Da
Melting point
132–133 °C
logP
-0.81Crippen estimate
Polar surface area
168.3 Ų
H-bond donors / acceptors
5 / 11
Rotatable bonds
6
Stereocentres
R, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
80681-45-4
SMILES
COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)O[C@H](C(C)(C)O)C2
InChIKey
XIUVHOSBSDYXRG-UVTAEQIVSA-N
InChI
InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(β-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (2S)-
  • 5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(β-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-
  • (2S)-7-[(β-D-Glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one
  • Cimicifuga glycoside

Work with Prim-O-glucosylcimifugin

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

Cimifugin37921-38-366 % similar Homoplantaginin17680-84-147 % similar sec-O-Glucosylhamaudol80681-44-347 % similar Nepitrin569-90-446 % similar Rubrofusarin gentiobioside24577-90-043 % similar Diosmetin 7-O-β-D-glucoside20126-59-443 % similar Tilianin4291-60-543 % similar Swertianolin23445-00-342 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook