chempirical

Jujuboside B

C52H84O21CAS 55466-05-21045.22 g/mol

Open in Covalent MOL file
HOOOHOOOHOOHHOOOOHHOHOOOOHOHHOOO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C52H84O21
Molar mass
1045.22 g/mol
Exact mass
1044.5505 Da
Melting point
228–231 °C
logP
-0.54Crippen estimate
Polar surface area
314.8 Ų
H-bond donors / acceptors
11 / 21
Rotatable bonds
10
Stereocentres
R, S, S, R, R, R, S, S, S, S, S, R, S, S, R, S, R, S, R, R, S, S, R, R, R, R, R, S, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
55466-05-2
SMILES
CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1
InChIKey
OAVAUZCEOWCYCC-QEOGCQCLSA-N
InChI
InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1

Weigh it out

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

Names and synonyms

2 names
  • α-L-Arabinopyranoside, (3β,16β,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-β-D-glucopyranosyl-(1→3)]-
  • (3β,16β,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-β-D-glucopyranosyl-(1→3)]-α-L-arabinopyranoside

Work with Jujuboside B

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

Jujuboside A55466-04-198 % similar Bacopaside V620592-16-767 % similar Notoginsenoside ft1155683-00-455 % similar Ginsenoside rb211021-13-951 % similar Ginsenoside rb368406-26-851 % similar Raddeanin A89412-79-351 % similar Ginsenoside rg314197-60-551 % similar R-Ginsenoside rg338243-03-751 % similar

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

Elsewhere

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