Parishin E

C₁₉H₂₄O₁₃CAS 952068-57-4460.39 g/mol

Open in Covalent MOL file

Acetal Alcohol Carboxylic acid Ester Ether

Properties

Molecular formula: C₁₉H₂₄O₁₃
Molar mass: 460.39 g/mol
Exact mass: 460.1217 Da
logP: -2.41Crippen estimate
Polar surface area: 220.5 Å²
H-bond donors / acceptors: 7 / 11
Rotatable bonds: 10
Stereocentres: S, R, S, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

952068-57-4

SMILES

C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChIKey

XAIUTKHLNZBMEG-HUNOYVTQSA-N

InChI

InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 11.50 (br s, 1H), 7.20 (d, J = 7.7 Hz, 2H), 6.96 (d, J = 7.0 Hz, 1H), 6.81 (d, J = 7.7 Hz, 2H), 5.17 (s, 2H), 4.91 (t, J = 7.0 Hz, 1H), 4.72 (t, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.04 (s, 2H), 2.98 (s, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 177.0, 174.7, 158.9, 133.1, 127.9, 123.7, 114.1, 85.7, 78.6, 78.1, 77.6, 70.8, 69.2, 62.5, 40.9, 38.4.

[M + H]+

[M + H]+ Calcd for C19H25O13 461.1290

[M + Na]+

[M + Na]+ Calcd for C19H24NaO13 483.1109

[M − H]−

[M − H]− Calcd for C19H23O13 459.1144

Elemental analysis

Anal. Calcd for C19H24O13: C, 49.57; H, 5.25.

Weigh it out

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

Names and synonyms

1 name

2-(2-((4-(beta-D-Glucopyranosyloxy)benzyl)oxy)-2-oxoethyl)-2-hydroxysuccinic acid

Work with Parishin E

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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