chempirical

Cistanoside A

C36H48O20CAS 93236-42-1800.76 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOHOOOHOHOOHOOHOHHOHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C36H48O20
Molar mass
800.76 g/mol
Exact mass
800.2739 Da
logP
-2.89Crippen estimate
Polar surface area
313.4 Ų
H-bond donors / acceptors
11 / 20
Rotatable bonds
14
Stereocentres
R, R, R, R, S, S, R, R, R, S, S, R, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
93236-42-1
SMILES
COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)ccc1O
InChIKey
LOGNFAUMIGACHZ-WEDRDYHSSA-N
InChI
InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-19(39)21(12-17)49-2)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)20(40)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1

Weigh it out

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

Names and synonyms

2 names
  • β-D-Glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
  • β-D-Glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-

Work with Cistanoside A

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

Jionoside B1120406-37-389 % similar Echinacoside82854-37-389 % similar Poliumoside94079-81-981 % similar Verbascoside61276-17-380 % similar Tubuloside A112516-05-979 % similar Angoroside C115909-22-377 % similar Isoforsythiaside1177581-50-875 % similar Plantamajoside104777-68-674 % similar

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

Elsewhere

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