chempirical

28-β-D-Glucopyranosyl 29-methyl (2β,3β,4α,20β)-3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxyolean-12-ene-28,29-dioate

C48H76O21CAS 66656-92-6989.12 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOHOHOOOOHOHOHOHOOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C48H76O21
Molar mass
989.12 g/mol
Exact mass
988.4879 Da
logP
-2.12Crippen estimate
Polar surface area
341.5 Ų
H-bond donors / acceptors
12 / 21
Rotatable bonds
10
Stereocentres
S, R, S, R, S, S, R, S, R, R, S, R, S, R, S, R, S, S, R, R, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
66656-92-6
SMILES
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
UQCUBQIHIKJPHI-PMUXBYKWSA-N
InChI
InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Olean-12-ene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 28-β-D-glucopyranosyl 29-methyl ester, (2β,3β,4α,20β)-
  • Phytolaccasaponin B
  • Esculentoside H
  • 3-O-(O-β-D-Glucopyranosyl-(1→4)-β-D-xylopyranosyl)-28-β-D-glucopyranosylphytolaccagenin

Work with 28-β-D-Glucopyranosyl 29-methyl (2β,3β,4α,20β)-3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxyolean-12-ene-28,29-dioate

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

Esculentoside A65497-07-688 % similar Asperosaponin vi39524-08-868 % similar Macranthoidin A140360-29-862 % similar Asiaticoside16830-15-261 % similar Tubeimoside I102040-03-961 % similar Hederacoside C14216-03-661 % similar Phytolaccagenin1802-12-660 % similar Asiaticoside B125265-68-159 % similar

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

Elsewhere

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