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  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]-, monosodium salt

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Brc1cnc(nc1)C
Pyrimidine, 5-bromo-2-methyl-
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C
2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Tris(dibenzylideneacetone)dipalladium
C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

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]-, monosodium salt

CCCCCOc1ccc(cc1)c1onc(c1)c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@H]2N(C[CH]NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C3)O)[C@@H]([C@H](c1ccc(c(c1)OS(=O)(=O)O)O)O)O)C[C@@H]([C@@H]2O)C Request for Quotation
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]-, monosodium salt
CAS Number: 208538-73-2
Product Number: AG002JQV(AGN-PC-0QWNND)
Synonyms:
MDL No: MFCD08067752
Molecular Formula: C53H67N8O20S
Molecular Weight: 1168.2057

Identification/Properties

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

Safety Information

GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H302-H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum

Other Analytical Data

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