chempirical

Hederasaponin B

C59H96O25CAS 36284-77-21205.39 g/mol

Open in Covalent MOL file
OOOOOOOOOHOOOHOHHOOHOHOHOHHOOHOHOOHOHHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C59H96O25
Molar mass
1205.39 g/mol
Exact mass
1204.6241 Da
Melting point
223–226 °C
logP
-1.52Crippen estimate
Polar surface area
392.6 Ų
H-bond donors / acceptors
14 / 25
Rotatable bonds
12
Stereocentres
S, S, R, S, S, R, R, S, S, S, R, R, R, S, S, S, R, R, R, R, R, S, S, R, S, R, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
36284-77-2
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
NVSLBOBPSCMMSO-BVLVEXITSA-N
InChI
InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,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-,56-,57+,58+,59-/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (3β)-
  • Eleutheroside M
  • Hederacoside B
  • Hederacolchiside C
  • Tauroside G2
  • Tauroside st-G2
  • Glycoside L-G2
  • Saponin pl3
  • Hederagenin B
  • 3-O-α-L-Rhamnopyranosyl-(1→2)-α-L-arabinopyranosyloleanolic acid 28-O-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranose-(1→6)-β-D-glucopyranoside

Work with Hederasaponin 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

Raddeanoside R8124961-61-198 % similar Hederacoside C14216-03-689 % similar Macranthoidin A140360-29-882 % similar Raddeanin A89412-79-381 % similar Hederacolchiside A1106577-39-377 % similar Asperosaponin vi39524-08-874 % similar Ginsenoside ro34367-04-972 % similar Araloside A7518-22-172 % similar

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

Elsewhere

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