chempirical

Rezafungin

C63H85N8O17+CAS 1396640-59-71226.41 g/mol

Open in Covalent MOL file
OOHNNHONONHONHONONHOOHOHOHHOOHOHHOON+HO
AlcoholAmideEtherLactamPhenolQuaternary ammonium

Properties

Molecular formula
C63H85N8O17+
Molar mass
1226.41 g/mol
Exact mass
1225.6033 Da
logP
-0.20Crippen estimate
Polar surface area
366.4 Ų
H-bond donors / acceptors
13 / 17
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
1396640-59-7
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)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)O)O)[C@@H](C)O)C)O)OCC[N+](C)(C)C)O
InChIKey
LNFCWEXGZIEGJW-TXSVMFMRSA-O
InChI
InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1

Weigh it out

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

Work with Rezafungin

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

Anidulafungin166663-25-883 % similar Caspofungin162808-62-044 % similar Pneumocandin B0135575-42-744 % similar Caspofungin acetate179463-17-342 % similar Micafungin fr-179642 impurity (acid)168110-44-942 % similar Caspofungin impurity A1202167-57-439 % similar

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

Elsewhere

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