chempirical

Sodium escinate

C54H84NaO23+CAS 20977-05-31124.23 g/mol

Open in Covalent MOL file
OOOOOHOOOOHOOHOOHOHOHOHOOOHOHHOHOONa+
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C54H84NaO23+
Molar mass
1124.23 g/mol
Exact mass
1123.5301 Da
Melting point
250–252 °C
logP
-3.58Crippen estimate
Polar surface area
356.8 Ų
H-bond donors / acceptors
11 / 22
Rotatable bonds
14
Stereocentres
R, S, S, R, R, S, S, S, R, R, S, S, R, S, R, S, R, Sin 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
20977-05-3
SMILES
CC(C(C)OC(=O)C)C(=O)OCC12[C@H]3C[C@@]4(C(=CCC5C4(CCC6C5(CCC([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)C1CC([C@@H](C2O)O3)(C)C)C.[Na+]
InChIKey
OJTQULAMLNBGOY-RRKCPRGASA-N
InChI
InChI=1S/C54H84O23.Na/c1-22(23(2)71-24(3)57)45(68)70-21-54-26-16-49(4,5)43(42(54)65)73-32(54)17-53(9)25(26)10-11-30-50(6)14-13-31(51(7,20-56)29(50)12-15-52(30,53)8)74-48-40(76-46-36(62)33(59)27(58)19-69-46)38(64)39(41(77-48)44(66)67)75-47-37(63)35(61)34(60)28(18-55)72-47;/h10,22-23,26-43,46-48,55-56,58-65H,11-21H2,1-9H3,(H,66,67);/q;+1/t22?,23?,26?,27-,28-,29?,30?,31?,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42?,43-,46+,47-,48-,50?,51-,52?,53-,54?;/m1./s1

Weigh it out

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

Names and synonyms

5 names
  • Escin, sodium salt
  • Escin, monosodium salt
  • Sodium escin
  • Escin sodium
  • Aescin sodium

Work with Sodium escinate

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

(3Beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid219944-39-566 % similar Isoescin ib219944-46-466 % similar Soyasaponin aa117230-33-863 % similar Soyasaponin ab118194-13-162 % similar Aescin ia(sh)123748-68-561 % similar Escin ib26339-90-261 % similar Aescin6805-41-061 % similar Saponins8047-15-261 % similar

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

Elsewhere

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