AG002JQV

Name: Pneumocandin A0, 1-[(4R,5R)-4,5-dihydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]-, sodium salt (1:1)
Brand: Angene Chemical
SKU: AG002JQV

208538-73-2 | Pneumocandin A0, 1-[(4R,5R)-4,5-dihydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]-, sodium salt (1:1)

Chemical structure of Pneumocandin A0, 1-[(4R,5R)-4,5-dihydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]-, sodium salt (1:1), CAS 208538-73-2

AG002JQV

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CAS Number	208538-73-2
Catalog Number	AG002JQV(AGN-PC-0QWNND)
Chemical Name	Pneumocandin A0, 1-[(4R,5R)-4,5-dihydroxy-N2-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-ornithine]-4-[(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonine]-, sodium salt (1:1)
IUPAC Name	sodium;[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-[(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] sulfate
InChI	InChI=1S/C56H71N9O23S.Na/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);/q;+1/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1
InChI Key	KOOAFHGJVIVFMZ-WZPXRXMFSA-M
MDL Number	MFCD08067752
Molecular Formula	C56H70N9NaO23S
Molecular Weight	1292.2563
SMILES	CCCCCOC1=CC=C(C=C1)C2=CC(C3=CC=C(C=C3)C(N[C@H]4C[C@H]([C@H](NC([C@@H]5[C@H]([C@@H](C)CN5C([C@H]([C@@H](CC(N)=O)O)NC(C([C@@H]([C@H](C6=CC(OS(=O)(O[Na])=O)=C(C=C6)O)O)O)NC([C@@H]7C[C@H](CN7C(C([C@@H](C)O)NC4=O)=O)O)=O)=O)=O)O)=O)O)O)=O)=NO2
UNII	IS1UP79R56
Synonyms	FK 463, FK-463, FK463, micafungin, micafungin sodium, Mycamine, Micafungin sodium, 208538-73-2, Mycamine, FK463 Sodium, Micafungin, FK-463, UNII-IS1UP79R56, FK463, IS1UP79R56, CHEBI:80105, Funguard, FK 463, Micafungin sodium [USAN], Mycamine Sodium, micafungin-sodium, Funguard (TN), Mycamine (TN), MCFG, C56H70N9NaO23S, Micafungin sodium (JAN/USAN), CHEMBL1237070, KOOAFHGJVIVFMZ-WZPXRXMFSA-M, Pneumocandin A0, 1-((4R,5R)-4,5-dihydroxy-N2-(4-(5-(5-(pentyloxy)phenyl)-3-isoxazolyl)benzoyl)-L-ornithine)-4-((4S)-4-hydroxy-4-(4-hydroxy-3-(sulfooxy)phenyl)-L-threonine)-, monosodium salt, s4287, FT-0687494, Z1867, C15819, D02465, oxo-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 sulfate, Pneumocandin A0, 1-(4R,5R)-4,5-ihydroxy-2-4-5-4-(pentyloxy)henyl]-3-soxazolyl]enzoyl]--rnithine]-4-(4S)-4-ydroxy-4-4-ydroxy-3-(sulfooxy)henyl], sodium 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-((R)-1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexa, ACN-046376, CID5282516, 2670S, C121905, D000077551, 5-((1S,2S)-2-((2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-((1R)-3-Amino-1-hydroxy-3-oxopropyl)-2,11,12,15-tetrahydroxy-6-((1R)-1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxo-9-((4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoyl)amino)tetracosahydro-1H-dipyrrolo(2,1-c:2',1'-l)(1,4,7,10,13,16)hexaazacyclohenicosin-23-yl)-1,2-dihydroxyethyl)-2-hydroxyphenyl sodium sulfate,

Complexity	2580
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	15
Defined Bond Stereocenter Count	0
Exact Mass	1291.42g/mol
Formal Charge	0
Heavy Atom Count	90
Hydrogen Bond Acceptor Count	24
Hydrogen Bond Donor Count	15
Isotope Atom Count	0
Molecular Weight	1292.266g/mol
Monoisotopic Mass	1291.42g/mol
Rotatable Bond Count	18
Topological Polar Surface Area	521A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Related Research Chemicals

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

Date:

Reviewed by:Jessie

Date:

Angene International Limited