Ecabet sodium

C₂₀H₂₇NaO₅SCAS 86408-72-2402.48 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfonic acid

Properties

Molecular formula: C₂₀H₂₇NaO₅S
Molar mass: 402.48 g/mol
Exact mass: 402.1477 Da
logP: 3.77Crippen estimate
Polar surface area: 91.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3
Stereocentres: R, R, Sin SMILES atom order

Identifiers

CAS number

86408-72-2

SMILES

CC(C)c1cc2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)c2cc1S([O-])(=O)=O.[Na+]

InChIKey

JNTMHWBQZJIWMT-YGJXXQMASA-N

InChI

InChI=1S/C20H28O5S.Na/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/t17-,19-,20-;/m1./s1

Weigh it out

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

Names and synonyms

5 names

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, sodium salt (1:1), (1R,4aS,10aR)-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, monosodium salt, [1R-(1α,4aβ,10aα)]-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, monosodium salt, (1R,4aS,10aR)-
TA 2711
Gastrom

Work with Ecabet sodium

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

Dehydroabietic acid1740-19-861 % similar Carnosic acid3650-09-741 % similar Leelamine1446-61-334 % similar Conjugated estrogens12126-59-931 % similar Isosteviol27975-19-531 % similar Kaurenoic acid6730-83-230 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook