Analyte Name

Micafungin Sodium Stereoisomer

CAS Number

1686155-92-9

Molecular Formula

C56 H70 N9 Na O23 S

Molecular Weight

1292.256

Accurate Mass

1291.42

SMILES

CCCCCOc1ccc(cc1)c2cc(on2)c3ccc(cc3)C(=O)N[C@H]4C[C@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C6C[C@@H](O)CN6C(=O)C(NC4=O)[C@@H](C)O)[C@H](O)[C@@H](O)c7ccc(O)c(OS(=O)(=O)O[Na])c7)[C@H](O)CC(=O)N

InChI

InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-27(12-15-32)33-21-39(87-63-33)28-7-9-29(10-8-28)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

IUPAC

[5-[(1S,2S)-2-[(3S,6S,11R,18S,20S,21R,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-[3-(4-pentoxyphenyl)-1,2-oxazol-5-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenoxy]sulfonyloxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat