chempirical

Hederacoside C

C59H96O26CAS 14216-03-61221.39 g/mol

Open in Covalent MOL file
OOOOOOOOOHOOOHOHHOOHOHOHOHHOOHOOHHOHOHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C59H96O26
Molar mass
1221.39 g/mol
Exact mass
1220.6190 Da
Melting point
225–228 °C
logP
-2.54Crippen estimate
Polar surface area
412.8 Ų
H-bond donors / acceptors
15 / 26
Rotatable bonds
13
Stereocentres
S, S, R, S, S, R, R, R, R, S, S, S, R, R, R, S, S, S, R, R, R, R, R, S, S, R, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
14216-03-6
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
RYHDIBJJJRNDSX-MCGLQMIESA-N
InChI
InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/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-,55-,56-,57+,58+,59-/m0/s1

Weigh it out

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

Names and synonyms

21 names · show all
  • Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-23-hydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (3β,4α)-
  • Glucopyranose, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-, 1-ester with 3β-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acid, β-D-
  • Akebia saponin PK
  • Kizuta saponin K12
  • Kalopanaxsaponin B
  • Pulsatilla saponin F
  • Saponin K12
  • Hederoside H1
  • Koronaroside B
  • Tauroside st-H2
  • Akeboside sth
  • Glycoside L-H2
  • Tauroside H2
  • Saponin PK
  • Pericarsaponin pk
  • Hederasaponin C
  • Hederagenin 3-O-α-L-rhamnopyranosyl(1→2)-α-L-arabinopyranosyl-28-O-α-L-rhamnopyranosyl(1→4)-β-D-glucopyranosyl(1→6)-β-D-glucopyranoside
  • 23-Hydroxy-3β-[(O-α-L-rhamnopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid O-α-L-rhamnopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester
  • 3-O-α-L-Rhamnopyranosyl-(1→2)-α-L-arabinopyranosylhederagenin 28-O-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside
  • Pulchinenoside B5
  • Clematangoside A

Work with Hederacoside C

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

Macranthoidin A140360-29-892 % similar Hederasaponin B36284-77-289 % similar Raddeanoside R8124961-61-188 % similar Asperosaponin vi39524-08-883 % similar Kalopanax saponin H128730-82-578 % similar Pulsatilla saponin D68027-15-678 % similar α-Hederin27013-91-876 % similar Asiaticoside B125265-68-176 % similar

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

Same formula

Pulchinenoside B4129741-57-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook