chempirical

α-Hederin

C41H66O12CAS 27013-91-8750.97 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOHOHOHHO
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C41H66O12
Molar mass
750.97 g/mol
Exact mass
750.4554 Da
Melting point
334–335 °C
logP
3.52Crippen estimate
Polar surface area
195.6 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
6
Stereocentres
S, S, R, S, S, R, R, R, R, S, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
27013-91-8
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)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
KEOITPILCOILGM-LLJOFIFVSA-N
InChI
InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1

Weigh it out

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

Names and synonyms

25 names · show all
  • Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-23-hydroxy-, (3β,4α)-
  • (3β,4α)-3-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acid
  • Helixin
  • Sapindoside A
  • Hederagenin 3-O-α-L-rhamnopyranosyl-(1 → 2)-α-L-arabinopyranoside
  • Akebia saponin PD
  • Prosapogenin CP3b
  • Kizuta saponin K6
  • Nepalin 2
  • Tauroside E
  • Kalopanaxsaponin A
  • Pulsatilla saponin A
  • Hederoside C
  • Koronaroside A
  • Akeboside stc
  • Glycoside L-E1
  • Dipsacoside A
  • Dipsacobioside
  • (+)-Dipsacobioside
  • Cephalaroside C
  • NSC 106553
  • 23-Hydroxy-3β-[(O-α-L-rhamnopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid
  • 3-O-α-L-Rhamnopyranosyl-(1→2)-α-L-arabinopyranosylhederagenin
  • Dipsacus saponin L
  • Pulchinenoside BD

Work with α-Hederin

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

Kalopanax saponin H128730-82-589 % similar Pulsatilla saponin D68027-15-684 % similar Raddeanin A89412-79-380 % similar Hederacoside C14216-03-676 % similar Macranthoidin A140360-29-875 % similar Hederacolchiside A1106577-39-374 % similar Hederasaponin B36284-77-267 % similar Raddeanoside R8124961-61-166 % similar

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

Same formula

Anemoside A3129724-84-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook