chempirical

Micafungin fr-179642 impurity (acid)

C35H52N8O20SCAS 168110-44-9936.90 g/mol

Open in Covalent MOL file
NOHONHONHONONHONHOOH2NHOOHOSOOHOHOHOHOOHNH2OHOH
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

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

Weigh it out

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

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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