chempirical

Esculentoside A

C42H66O16CAS 65497-07-6826.97 g/mol

Open in Covalent MOL file
OOOHOOHOOOOHOHOHOHOOHOHOH
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C42H66O16
Molar mass
826.97 g/mol
Exact mass
826.4351 Da
logP
0.62Crippen estimate
Polar surface area
262.4 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
8
Stereocentres
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
65497-07-6
SMILES
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)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
ZMXKPCHQLHYTHY-OWRBLJEPSA-N
InChI
InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Olean-12-ene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 29-methyl ester, (2β,3β,4α,20β)-
  • Phytolaccoside E
  • Phytolaccasaponin E
  • Phytolaccagenin, 3-(4-O-β-D-glucopyranosyl-β-D-xylopyranoside)
  • 3-O-(4-O-β-D-Glucopyranosyl-β-D-xylopyranosyl)phytolaccagenin

Work with Esculentoside 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

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-dioate66656-92-688 % similar Phytolaccagenin1802-12-669 % similar Pulsatilla saponin D68027-15-660 % similar Asperosaponin vi39524-08-860 % similar Kalopanax saponin H128730-82-558 % similar Tenuifolin20183-47-558 % similar Asiaticoside16830-15-255 % similar Tubeimoside I102040-03-955 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook