Rezafungin

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₆₃H₈₅N₈O₁₇+

Molecular Weight

1226.4 g/mol

InChI Key

LNFCWEXGZIEGJW-KUPVQNIQSA-O

1 2D Structure

Rezafungin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(3S,9S,11R,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium

2.1.2 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

2.1.3 InChI Key

LNFCWEXGZIEGJW-KUPVQNIQSA-O

2.1.4 Canonical SMILES

CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)OCC[N+](C)(C)C)O

2.1.5 Isomeric 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(NC(=O)[C@@H]6C[C@H](CN6C(=O)C(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

2.2 Create Date

2016-01-27

3 Chemical and Physical Properties

Molecular Formula	C₆₃H₈₅N₈O₁₇+
Molecular Weight	1226.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	18
Exact Mass	1225.60326827 g/mol
Monoisotopic Mass	1225.60326827 g/mol
Topological Polar Surface Area	366 Å²
Heavy Atom Count	88
Formal Charge	1
Complexity	2300
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1