chempirical

Jujuboside A

C58H94O26CAS 55466-04-11207.36 g/mol

Open in Covalent MOL file
HOOOHOOOOOOHOHHOHOOHHOOOOHHOHOOOOHOHHOOO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C58H94O26
Molar mass
1207.36 g/mol
Exact mass
1206.6033 Da
Melting point
222–225 °C
logP
-2.72Crippen estimate
Polar surface area
394.0 Ų
H-bond donors / acceptors
14 / 26
Rotatable bonds
13
Stereocentres
R, S, S, R, R, R, S, S, S, S, S, R, R, R, 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
55466-04-1
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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[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
KVKRFLVYJLIZFD-OQVAHBRNSA-N
InChI
InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/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-glucopyranosyl-(1→6)-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-glucopyranosyl-(1→6)-O-[β-D-xylopyranosyl-(1→2)]-β-D-glucopyranosyl-(1→3)]-α-L-arabinopyranoside

Work with Jujuboside 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

Jujuboside B55466-05-298 % similar Bacopaside V620592-16-765 % similar Ginsenoside rb211021-13-953 % similar Ginsenoside rb368406-26-853 % similar Ginsenoside rc11021-14-052 % similar Ginsenoside rb141753-43-952 % similar Ginsenoside rg314197-60-550 % similar Kudinoside D173792-61-550 % similar

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

Elsewhere

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