chempirical

Araloside A

C47H74O18CAS 7518-22-1927.09 g/mol

Open in Covalent MOL file
OOOHOHOOHOHOOOOHOOOHOHOHHOHO
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C47H74O18
Molar mass
927.09 g/mol
Exact mass
926.4875 Da
Melting point
196–200 °C (decomposes)
logP
0.87Crippen estimate
Polar surface area
291.8 Ų
H-bond donors / acceptors
10 / 17
Rotatable bonds
9
Stereocentres
S, S, R, S, S, R, S, R, R, S, R, S, S, S, S, R, R, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
7518-22-1
SMILES
CC1(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)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
KQSFNXMDCOFFGW-GNDIVNLPSA-N
InChI
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-α-L-arabinofuranosyl-
  • Chikusetsusaponin IV
  • Oleanane, β-D-glucopyranosiduronic acid deriv.
  • (3β)-28-(β-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-α-L-arabinofuranosyl-β-D-glucopyranosiduronic acid
  • Chikusetsusaponin 4
  • Oleanoside E

Work with Araloside 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

Ginsenoside ro34367-04-993 % similar Chikusetsusaponin iva51415-02-292 % similar Raddeanoside R8124961-61-172 % similar Hederasaponin B36284-77-272 % similar Calenduloside E26020-14-471 % similar Hederacolchiside A1106577-39-368 % similar Asperosaponin vi39524-08-867 % similar Raddeanin A89412-79-367 % similar

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

Elsewhere

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