chempirical

Saikosaponin C

C48H78O17CAS 20736-08-7927.14 g/mol

Open in Covalent MOL file
OOOHOHOOOHOOOOHOHHOHOOHHOHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C48H78O17
Molar mass
927.14 g/mol
Exact mass
926.5239 Da
Melting point
310–314 °C
logP
0.63Crippen estimate
Polar surface area
266.9 Ų
H-bond donors / acceptors
10 / 17
Rotatable bonds
8
Stereocentres
S, S, S, R, R, R, S, S, R, S, S, R, S, S, R, R, R, R, R, S, S, R, R, R, Rin 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
20736-08-7
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
VJEMOEYSQDKAQF-JDRYWMLESA-N
InChI
InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • β-D-Glucopyranoside, (3β,16β)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]-
  • Oleanane, β-D-glucopyranoside deriv.
  • (3β,16β)-13,28-Epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]-β-D-glucopyranoside

Work with Saikosaponin 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

Saikosaponin A20736-09-877 % similar Saikosaponin D20874-52-677 % similar Saikosaponin F62687-63-262 % similar Hederacolchiside A1106577-39-349 % similar Raddeanoside R8124961-61-149 % similar Hederasaponin B36284-77-248 % similar Raddeanin A89412-79-348 % similar Kudinoside D173792-61-546 % similar

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

Elsewhere

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