Micafungin sodium

C56H70N9NaO23SCAS 208538-73-21292.27 g/mol

Open in Covalent MOL file
ONOONHNHONONHONHONONHOOHOHOHOSOOO−HOOHOH2NOHHOHOHONa+
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

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
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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Micafungin235114-32-6Free acid

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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