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Micafungin epimer

CAT: 1596-AR-M03551-05Size: 150Dry Ice: NoHazardous: No
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CAS Number
1392514-01-0
Synonyms
5-[ (1S,2S) -2-{ (2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS) -20-[ (R) -3-amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[ (R) -1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9- (4-{5-[4- (pentyloxy) phenyl]isoxazol-3-yl}benzamido) tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenylsulfate.
Molecular Formula
C56H71N9O23S
Molecular Weight
1270.3
API Name
Micafungin

Chemical Information

XV78Dzw9MA
CAS Number1392514-01-0
PubChem CID44452877
IUPAC Name[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-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-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
Molecular FormulaC56H71N9O23S
Molecular Weight1270.3
XLogP-1.6
Topological Polar Surface Area519
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count18
Heavy Atom Count89
Formal Charge0
Complexity2580
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
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
InChIKey
PIEUQSKUWLMALL-NJVYOUANSA-N
Chemical Structure
2D Structure
2D structure of XV78Dzw9MA
CAS: 1392514-01-0
CID: 44452877
Formula: C56H71N9O23S
MW: 1270.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1270.3
XLogP3-1.6
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count18
Exact Mass1269.43835072
Monoisotopic Mass1269.43835072
Topological Polar Surface Area519 Ų
Heavy Atom Count89
Formal Charge0
Complexity2580
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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