chempirical

Salvianolicacid C

C26H20O10CAS 115841-09-3492.44 g/mol

Open in Covalent MOL file
OOHOOOOHOHHOHOHO
AlkeneCarboxylic acidEsterPhenol

Properties

Molecular formula
C26H20O10
Molar mass
492.44 g/mol
Exact mass
492.1056 Da
logP
3.88Crippen estimate
Polar surface area
177.9 Ų
H-bond donors / acceptors
6 / 9
Rotatable bonds
7
Stereocentres
Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
115841-09-3
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O
InChIKey
GCJWPRRNLSHTRY-VURDRKPISA-N
InChI
InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1

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Names and synonyms

1 names
  • Salvianolic acid C

Work with Salvianolicacid 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

Rosmarinic acid20283-92-563 % similar α-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid537-15-563 % similar Salvianolic acid D142998-47-859 % similar Salvianolic acid96574-01-559 % similar (+)-Lithospermic acid28831-65-455 % similar Salvianolic acid B115939-25-853 % similar Salvianolic acid B121521-90-253 % similar Salvianolic acid Y1638738-76-753 % similar

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

Elsewhere

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