chempirical

Ginsenoside ro

C48H76O19CAS 34367-04-9957.12 g/mol

Open in Covalent MOL file
OOOHOHOOHOHOOOOHOHHOOOHOHOHOHO
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C48H76O19
Molar mass
957.12 g/mol
Exact mass
956.4981 Da
logP
0.23Crippen estimate
Polar surface area
312.1 Ų
H-bond donors / acceptors
11 / 18
Rotatable bonds
9
Stereocentres
S, S, R, S, S, R, S, R, R, S, R, S, S, S, R, S, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
34367-04-9
SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
NFZYDZXHKFHPGA-QQHDHSITSA-N
InChI
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 2-O-β-D-glucopyranosyl-
  • Chikusetsusaponin V
  • Chikusetsusaponin 5
  • Polysciasaponin P3

Work with Ginsenoside ro

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

Chikusetsusaponin iva51415-02-294 % similar Araloside A7518-22-193 % similar Raddeanoside R8124961-61-174 % similar Calenduloside E26020-14-473 % similar Hederasaponin B36284-77-272 % similar Soyasaponin ba114590-20-470 % similar Raddeanin A89412-79-369 % similar Hederacolchiside A1106577-39-368 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook