Analyte Name

25-O-Deacetyl-23-O-acetyl Rifabutin

CAS Number

1242076-43-2

Molecular Formula

C46 H62 N4 O11

Molecular Weight

847.005

Accurate Mass

846.442

SMILES

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

InChI

InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)38(53)27(7)41(60-29(9)51)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-/m0/s1

IUPAC

[(7S,9E,11S,12S,13R,14S,15R,16R,17S,18S,19E,21E)-2,13,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1,3,5(31),9,19,21,25,29-octaene-28,4'-piperidine]-15-yl] acetate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat