Rifabutin

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Systematic / IUPAC Name: (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-Trihydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7 05,31 026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidin]-13-yl acetate

ID: Reference2278

Other Names: Ansamycin;
Ansatipine;
Mycobutin;
Rifabutine;
Ansatipin ; more

Formula: C46H62N4O11

Class: Therapeutics/Prescription Drugs

Spectral Data

Rifabutin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Plus Orbitrap
No. of Spectral Trees 1
No. of Spectra 45
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 2/16/2015 4:01:34 PM
View Mass Spec Data > >

Identificators

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)41(60-29(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-/m0/s1
InChI Key ATEBXHFBFRCZMA-VXTBVIBXSA-N
Canonical SMILES CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C6C(=C(C(=C5C2=O)O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C
CAS 72559069
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Other Names Ansamycin;
Ansatipine;
Mycobutin;
Rifabutine;
Ansatipin;
Rifabutinum;
4-N-Isobutylspiropiperidylrifamycin S;
RBT;
4-Deoxo-3,4-[2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo]-rifamycin S;
Ansamicin;
Ributin

In Other Databases

PubChem 6323490
KEGG D00424; C07235
ChemSpider 10482168
ChEMBL CHEMBL444633
Wikipedia Rifabutin
DrugBank DB00615
HMDb HMDB14753
ChEBI CHEBI:45367