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Micafungin Impurity 2

CAT: 1299-RM-M030611-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M030611-02Size:25 mg
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CAS Number
1392514-00-9
Synonyms
5- ((1S,2S) -2- ((2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS) -20- ((R) -3-amino-1-hydroxy-3-oxopropyl) -2,11,12,15-tetrahydroxy-6- (hydroxymethyl) -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-hydroxyphenyl hydrogen sulfate
Molecular Formula
C55H69N9O23S
Molecular Weight
1256.26
Target Alternative Name
Micafungin
Product Name Synonym
5- ((1S,2S) -2- ((2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS) -20- ((R) -3-amino-1-hydroxy-3-oxopropyl) -2,11,12,15-tetrahydroxy-6- (hydroxymethyl) -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-hydroxyphenyl hydrogen sulfate

Chemical Information

Micafungin Impurity 2
CAS Number1392514-00-9
PubChem CID176481324
IUPAC Name[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-(hydroxymethyl)-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 FormulaC55H69N9O23S
Molecular Weight1256.2
XLogP-2
Topological Polar Surface Area519
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count18
Heavy Atom Count88
Formal Charge0
Complexity2540
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)CO)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/C55H69N9O23S/c1-3-4-5-16-85-31-13-10-27(11-14-31)39-20-32(62-86-39)26-6-8-28(9-7-26)48(74)57-33-19-38(69)51(77)61-53(79)44-45(71)25(2)22-64(44)55(81)42(37(68)21-41(56)70)59-52(78)43(47(73)46(72)29-12-15-36(67)40(17-29)87-88(82,83)84)60-50(76)35-18-30(66)23-63(35)54(80)34(24-65)58-49(33)75/h6-15,17,20,25,30,33-35,37-38,42-47,51,65-69,71-73,77H,3-5,16,18-19,21-24H2,1-2H3,(H2,56,70)(H,57,74)(H,58,75)(H,59,78)(H,60,76)(H,61,79)(H,82,83,84)/t25-,30+,33-,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,51+/m0/s1
InChIKey
MCANCYWVUBFXJX-QRCIFCONSA-N
Chemical Structure
2D Structure
2D structure of Micafungin Impurity 2
CAS: 1392514-00-9
CID: 176481324
Formula: C55H69N9O23S
MW: 1256.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1256.2
XLogP3-2
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count18
Exact Mass1255.42270066
Monoisotopic Mass1255.42270066
Topological Polar Surface Area519 Ų
Heavy Atom Count88
Formal Charge0
Complexity2540
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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