Micafungin fr-179642 impurity (acid)

C35H52N8O20SCAS 168110-44-9936.90 g/mol

Open in Covalent MOL file
NOHONHONHONONHONHOOH2NOHHOOSOOOHOHHOHOOHNH2OHOH
AlcoholAmideLactamPhenolPrimary amine

Properties

Molecular formula
C35H52N8O20S
Molar mass
936.90 g/mol
Exact mass
936.3019 Da
logP
-9.26Crippen estimate
Polar surface area
471.8 Ų
H-bond donors / acceptors
16 / 20
Rotatable bonds
9
Stereocentres
S, S, S, R, R, S, S, R, S, S, S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
168110-44-9
SMILES
C[C@H]1CN2[C@@H]([C@H]1O)C(=O)N[C@@H]([C@@H](C[C@@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C2=O)[C@@H](CC(=O)N)O)[C@@H]([C@H](C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)O)[C@@H](C)O)N)O)O
InChIKey
QCYMOOBOFFUBHZ-CPYYHODSSA-N
InChI
InChI=1S/C35H52N8O20S/c1-11-9-43-25(26(11)50)33(57)41-31(55)19(48)7-15(36)29(53)38-22(12(2)44)34(58)42-10-14(45)6-16(42)30(54)40-24(32(56)39-23(35(43)59)18(47)8-21(37)49)28(52)27(51)13-3-4-17(46)20(5-13)63-64(60,61)62/h3-5,11-12,14-16,18-19,22-28,31,44-48,50-52,55H,6-10,36H2,1-2H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)(H,60,61,62)/t11-,12+,14+,15-,16-,18+,19+,22-,23-,24-,25-,26-,27-,28-,31+/m0/s1

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

Work with Micafungin fr-179642 impurity (acid)

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

Micafungin235114-32-668 % similar Micafungin sodium208538-73-259 % similar Pneumocandin B0135575-42-751 % similar Anidulafungin166663-25-851 % similar Rezafungin1396640-59-742 % similar Caspofungin162808-62-038 % similar Caspofungin acetate179463-17-336 % similar Caspofungin impurity A1202167-57-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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