chempirical

Salvianolic acid

C26H22O10CAS 96574-01-5494.45 g/mol

Open in Covalent MOL file
OOHOHHOHOOHOHOOOH
AlkeneCarboxylic acidEsterPhenol

Properties

Molecular formula
C26H22O10
Molar mass
494.45 g/mol
Exact mass
494.1213 Da
logP
3.34Crippen estimate
Polar surface area
185.0 Ų
H-bond donors / acceptors
7 / 9
Rotatable bonds
8
Stereocentres
Rin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
96574-01-5
SMILES
O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey
YMGFTDKNIWPMGF-UCPJVGPRSA-N
InChI
InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • Benzenepropanoic acid, α-[[(2E)-3-[2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-, (αR)-
  • Benzenepropanoic acid, α-[[3-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, [R-(E,E)]-
  • Benzenepropanoic acid, α-[[(2E)-3-[2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, (αR)-
  • (αR)-α-[[(2E)-3-[2-[(1E)-2-(3,4-Dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid
  • (+)-Salvianolic acid A
  • Salvianolic acid A
  • Dan phenolic acid A

Work with Salvianolic acid

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

Rosmarinic acid20283-92-578 % similar α-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid537-15-578 % similar Salvianolicacid C115841-09-359 % similar (+)-Lithospermic acid28831-65-458 % similar Salvianolic acid B115939-25-855 % similar Salvianolic acid B121521-90-255 % similar Chicoric acid6537-80-055 % similar (-)-Chicoric acid70831-56-055 % similar

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

Elsewhere

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