Cassiaside C

C27H32O15CAS 119170-52-4596.54 g/mol

Open in Covalent MOL file
OOOOOHOHOHOHOHOHOOHHOOO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H32O15
Molar mass
596.54 g/mol
Exact mass
596.1741 Da
Melting point
235–237 °C
logP
-2.03Crippen estimate
Polar surface area
238.2 Ų
H-bond donors / acceptors
8 / 15
Rotatable bonds
7
Stereocentres
S, R, R, R, S, 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.

Search the SDS library

Identifiers

CAS number
119170-52-4
SMILES
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3cc2c1
InChIKey
GBGJNKYTLIUCMX-YUMVGKRXSA-N
InChI
InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 1H-Naphtho[2,3-c]pyran-1-one, 9-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-
  • 9-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one
  • Toralactone gentiobioside
  • Toralactone 9-O-β-D-gentiobioside
  • Toralactone-9-O-gentiobioside

Work with Cassiaside C

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

Scopolin531-44-249 % similar Fraxin524-30-148 % similar Baicalein 7-O-diglucoside114482-86-948 % similar Swertianolin23445-00-347 % similar Astragaloside17429-69-546 % similar Pectolinarin28978-02-145 % similar (-)-Syringaresinol-4-O-beta-D-glucopyranoside137038-13-245 % similar Acanthoside B7374-79-045 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Eriocitrin13463-28-0 Rubrofusarin gentiobioside24577-90-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook