chempirical

Micafungin sodium

C56H70N9NaO23SCAS 208538-73-21292.27 g/mol

Open in Covalent MOL file
ONOONHNHONONHONHONONHOOHOHOHOSOOO−HOOHOH2NHOHOHOHONa+
AlcoholAmideEtherLactamPhenol

Properties

Molecular formula
C56H70N9NaO23S
Molar mass
1292.27 g/mol
Exact mass
1291.4203 Da
logP
-7.24Crippen estimate
Polar surface area
513.0 Ų
H-bond donors / acceptors
15 / 24
Rotatable bonds
18
Stereocentres
S, R, R, S, S, S, S, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
208538-73-2
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)[O-])O)O)[C@@H](CC(=O)N)O)C)O)O)O.[Na+]
InChIKey
KOOAFHGJVIVFMZ-WZPXRXMFSA-M
InChI
InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1

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

Work with Micafungin 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

Anidulafungin166663-25-867 % similar Micafungin fr-179642 impurity (acid)168110-44-959 % similar Rezafungin1396640-59-758 % similar Pneumocandin B0135575-42-745 % similar Caspofungin162808-62-036 % similar Caspofungin acetate179463-17-334 % similar Caspofungin impurity A1202167-57-432 % similar

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

Elsewhere

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