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Micafungin Impurity FR-179642

CAT: 1596-AR-M01769-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M01769-01Size:10 Units
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CAS Number
168110-44-9
Synonyms
1-[ (4R,5R) -4,5-Dihydroxy-L-ornithine]-4-[ (4S) -4-hydroxy-4-[4-hydroxy-3- (sulfooxy) phenyl]-L-threonine]pneumocandin A0; 1-[ (4R,5R) -4,5-Dihydroxy-L-ornithine]-4-[ (S) -4-hydroxy-4-[4-hydroxy-3- (sulfooxy) phenyl]-L-threonine]pneumocandin A0; CMICA; FR 133303
Molecular Formula
C35H52N8O20S
Molecular Weight
936.91
API Name
Micafungin

Chemical Information

FR-179642
CAS Number168110-44-9
PubChem CID71714631
IUPAC Name[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-18-amino-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
Molecular FormulaC35H52N8O20S
Molecular Weight936.9
XLogP-9.3
Topological Polar Surface Area480
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count9
Heavy Atom Count64
Formal Charge0
Complexity1860
SMILES
C[C@H]1CN2[C@@H]([C@H]1O)C(=O)N[C@@H]([C@@H](C[C@@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C2=O)[C@@H](CC(=O)N)O)[C@@H]([C@H](C4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)O)[C@@H](C)O)N)O)O
InChI
InChI=1S/C35H52N8O20S/c1-11-9-43-25(26(11)50)33(57)41-31(55)19(48)7-15(36)29(53)38-22(12(2)44)34(58)42-10-14(45)6-16(42)30(54)40-24(32(56)39-23(35(43)59)18(47)8-21(37)49)28(52)27(51)13-3-4-17(46)20(5-13)63-64(60,61)62/h3-5,11-12,14-16,18-19,22-28,31,44-48,50-52,55H,6-10,36H2,1-2H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)(H,60,61,62)/t11-,12+,14+,15-,16-,18+,19+,22-,23-,24-,25-,26-,27-,28-,31+/m0/s1
InChIKey
QCYMOOBOFFUBHZ-CPYYHODSSA-N
Chemical Structure
2D Structure
2D structure of FR-179642
CAS: 168110-44-9
CID: 71714631
Formula: C35H52N8O20S
MW: 936.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight936.9
XLogP3-9.3
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count21
Rotatable Bond Count9
Exact Mass936.30185725
Monoisotopic Mass936.30185725
Topological Polar Surface Area480 Ų
Heavy Atom Count64
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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