Rifabutin N-Oxide

Analyte Name

Rifabutin N-Oxide

CAS Number

645406-37-7

Molecular Formula

C46 H62 N4 O12

Molecular Weight

863.00

Accurate Mass

862.4364

SMILES

CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CC[N+]([O-])(CC(C)C)CC6)N=C5c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C

InChI

InChI=1S/C46H62N4O12/c1-22(2)21-50(58)18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,62-42)60-20-15-30(59-11)25(5)41(61-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-,46?,50?/m0/s1

IUPAC

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-1'-oxido-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidin-1-ium]-13-yl] acetate  

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API component

Product Format

Neat

API Family

Rifabutin