chempirical

Micafungin

C56H71N9O23SCAS 235114-32-61270.28 g/mol

Open in Covalent MOL file
ONOONHNHONONHONHONONHOOHOHOHOSOOOHHOOHOH2NHOHOHOHO
AlcoholAmideEtherLactamPhenol

Properties

Molecular formula
C56H71N9O23S
Molar mass
1270.28 g/mol
Exact mass
1269.4384 Da
logP
-3.90Crippen estimate
Polar surface area
510.1 Ų
H-bond donors / acceptors
16 / 23
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. Search the SDS library

Identifiers

CAS number
235114-32-6
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
InChIKey
PIEUQSKUWLMALL-YABMTYFHSA-N
InChI
InChI=1S/C56H71N9O23S/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)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1

Weigh it out

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

Work with Micafungin

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.

Micafungin sodium208538-73-2Salt

Similar compounds

Anidulafungin166663-25-869 % similar Micafungin fr-179642 impurity (acid)168110-44-968 % similar Rezafungin1396640-59-760 % similar Pneumocandin B0135575-42-747 % similar Caspofungin162808-62-036 % similar Caspofungin acetate179463-17-335 % similar Caspofungin impurity A1202167-57-432 % similar 4-(5-(4-(Pentyloxy)phenyl)-3-isoxazolyl)benzoic acid179162-55-131 % similar

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

Elsewhere

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