chempirical

Isavuconazonium sulfate

C35H36F2N8O9S2CAS 946075-13-4814.84 g/mol

Open in Covalent MOL file
HNOONNOON+NNOHFFNNSOSOO−OH
AlcoholAryl halideCarbamateEsterNitrileSecondary amine

Properties

Molecular formula
C35H36F2N8O9S2
Molar mass
814.84 g/mol
Exact mass
814.2015 Da
logP
3.59Crippen estimate
Polar surface area
236.8 Ų
H-bond donors / acceptors
3 / 14
Rotatable bonds
13
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
946075-13-4
SMILES
CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O
InChIKey
LWXUIUUOMSMZKJ-KLFWAVJMSA-M
InChI
InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1

Weigh it out

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

Names and synonyms

2 names
  • Glycine, N-methyl-, [2-[[[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-2-thiazolyl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4H-1,2,4-triazolium-4-yl]ethoxy]carbonyl]methylamino]-3-pyridinyl]methyl ester, sulfate (1:1)
  • BAL 8557-002

Work with Isavuconazonium sulfate

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

Isavuconazole241479-67-448 % similar Ravuconazole182760-06-144 % similar

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

Elsewhere

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