Fostriecin sodium

C₁₉H₂₆NaO₉PCAS 87860-39-7452.37 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Lactone Phosphate

Properties

Molecular formula: C₁₉H₂₆NaO₉P
Molar mass: 452.37 g/mol
Exact mass: 452.1212 Da
logP: 0.67Crippen estimate
Polar surface area: 153.8 Å²
H-bond donors / acceptors: 5 / 7
Rotatable bonds: 11
Stereocentres: R, R, R, Rin SMILES atom order
Double bonds: E, EE/Z, in SMILES order

Identifiers

CAS number

87860-39-7

SMILES

C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)C=CC=C/C=C/CO)OP([O-])(=O)O.[Na+]

InChIKey

JUSDOSJWBHHCBI-IAVQPKKASA-N

InChI

InChI=1S/C19H27O9P.Na/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20;/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26);/b3-2-,6-4+,8-5-,12-11+;/t15-,16+,17+,19+;/m0./s1

Weigh it out

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

Names and synonyms

2 names

2H-Pyran-2-one, 5,6-dihydro-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-4-(phosphonooxy)-1,7,9,11-tridecatetraen-1-yl]-, sodium salt (1:1), (6R)-
2H-Pyran-2-one, 5,6-dihydro-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-4-(phosphonooxy)-1,7,9,11-tridecatetraenyl]-, monosodium salt, (6R)-

Work with Fostriecin 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

Elsewhere

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