Salvianolic acid D

C₂₀H₁₈O₁₀CAS 142998-47-8418.35 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ester Phenol

Properties

Molecular formula: C₂₀H₁₈O₁₀
Molar mass: 418.35 g/mol
Exact mass: 418.0900 Da
logP: 1.39Crippen estimate
Polar surface area: 181.8 Å²
H-bond donors / acceptors: 6 / 8
Rotatable bonds: 8
Stereocentres: Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

142998-47-8

SMILES

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)CC(=O)O)O)O

InChIKey

KFCMFABBVSIHTB-WUTVXBCWSA-N

InChI

InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+/t16-/m1/s1

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

Work with Salvianolic acid D

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

Salvianolic acid96574-01-569 % similar Rosmarinic acid20283-92-566 % similar α-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxybenzenepropanoic acid537-15-566 % similar Salvianolicacid C115841-09-359 % similar (+)-Lithospermic acid28831-65-458 % similar Salvianolic acid B115939-25-855 % similar Salvianolic acid B121521-90-255 % similar Chicoric acid6537-80-045 % similar

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

Same formula

(S,S)-Di-P-anisoyltartaric acid191605-10-4 Juglanin5041-67-8 (R,R)-Di-P-anisoyltartaric acid50583-51-2 Bifendate73536-69-3

Elsewhere

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