Cassiaside C

C₂₇H₃₂O₁₅CAS 119170-52-4596.54 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

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 Å²
H-bond donors / acceptors: 8 / 15
Rotatable bonds: 7
Stereocentres: S, R, R, R, S, S, R, S, S, Rin SMILES atom order

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 Pectolinarin28978-02-145 % similar Acanthoside B7374-79-045 % similar Homoplantaginin17680-84-144 % similar Nepitrin569-90-443 % 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