chempirical

Rifabutin

C46H62N4O11CAS 72559-06-9847.02 g/mol

Open in Covalent MOL file
OOOOHONNNHNHOHOHOOOO
AcetalAlcoholAlkeneEsterEtherImineKetonePhenolSecondary amineTertiary amine

Properties

Molecular formula
C46H62N4O11
Molar mass
847.02 g/mol
Exact mass
846.4415 Da
logP
5.46Crippen estimate
Polar surface area
209.0 Ų
H-bond donors / acceptors
5 / 14
Rotatable bonds
4
Stereocentres
S, S, S, S, R, R, R, S, Rin SMILES atom order
Double bonds
E, E, EE/Z, in SMILES order

Identifiers

CAS number
72559-06-9
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(N=C(O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey
ATEBXHFBFRCZMA-NYGPAKPVSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • Spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2′,3′:7,8]naphth[1,2-d]imidazole-2,4′-piperidine]-5,10,26(3H,9H)-trione, 16-(acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1′-(2-methylpropyl)-, (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-
  • Rifamycin XIV, 1′,4-didehydro-1-deoxy-1,4-dihydro-5′-(2-methylpropyl)-1-oxo-
  • Spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2′,3′:7,8]naphth[1,2-d]imidazole-2,4′-piperidine], rifamycin XIV deriv.
  • (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-16-(Acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1′-(2-methylpropyl)spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2′,3′:7,8]naphth[1,2-d]imidazole-2,4′-piperidine]-5,10,26(3H,9H)-trione
  • Antibiotic LM 427
  • LM 427
  • Rifabutine
  • Mycobutin
  • Ansamycin
  • R 3530

Work with Rifabutin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Rifamycin S13553-79-269 % similar Rifamycin O14487-05-964 % similar 3-Formylrifamycin13292-22-359 % similar Rifampicin13292-46-158 % similar Rifapentine61379-65-557 % similar Rifaximin80621-81-453 % similar Rifamycin sodium14897-39-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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