Typhaneoside

C34H42O20CAS 104472-68-6770.69 g/mol

Open in Covalent MOL file
OOOHOHOOOOOOHOHHOOHHOOOHOOHOHHO
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

Hazards

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

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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

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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 Astragaloside17429-69-578 % similar Kaempferol-3-O-rutinoside17650-84-976 % similar Rutin trihydrate250249-75-375 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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