chempirical

Typhaneoside

C34H42O20CAS 104472-68-6770.69 g/mol

Open in Covalent MOL file
OOOHOHOOOOOHOHOHOHOHOOOHOOHOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C34H42O20
Molar mass
770.69 g/mol
Exact mass
770.2269 Da
logP
-2.53Crippen estimate
Polar surface area
317.4 Ų
H-bond donors / acceptors
11 / 20
Rotatable bonds
9
Stereocentres
S, R, R, S, R, R, R, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
104472-68-6
SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
InChIKey
POMAQDQEVHXLGT-QDYYQVSOSA-N
InChI
InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
  • 3-[(O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
  • Isorhamnetin 3-O-2G-rhamnosylrutinoside
  • Isorhamnetin 3-O-(2′′,6′′-di-O-α-L-rhamnopyranosyl)-β-D-glucopyranoside

Work with Typhaneoside

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

Narcissin604-80-891 % similar Isorhamnetin 3-O-neohesperidoside55033-90-487 % similar Alcesefoliside124151-38-887 % similar Clitorin55804-74-584 % similar Rutin153-18-478 % similar Kaempferol 3-O-rutinoside17650-84-976 % similar Isorhamnetin 3-O-glucoside5041-82-771 % similar Robinin301-19-967 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook