chempirical

Rifapentine

C47H64N4O12CAS 61379-65-5877.05 g/mol

Open in Covalent MOL file
OOOOHOHNNNHOONHOOHHOOO
AcetalAlcoholAlkeneEsterEtherHydrazoneKetonePhenolTertiary amine

Properties

Molecular formula
C47H64N4O12
Molar mass
877.05 g/mol
Exact mass
876.4521 Da
Melting point
179–180 °C
logP
6.30Crippen estimate
Polar surface area
223.6 Ų
H-bond donors / acceptors
6 / 15
Rotatable bonds
5
Stereocentres
S, S, S, S, R, R, R, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
61379-65-5
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)N=C(O)/C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey
WDZCUPBHRAEYDL-LYDPARFQSA-N
InChI
InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23?/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • Rifamycin, 3-[[(4-cyclopentyl-1-piperazinyl)imino]methyl]-
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv.
  • 3-[[(4-Cyclopentyl-1-piperazinyl)imino]methyl]rifamycin
  • Rifamycin AF/ACPP
  • DL 473
  • Antibiotic DL 473IT
  • MDL 473
  • Cyclopentylrifampicin
  • R 77-3
  • KTC 1
  • Priftin
  • Rifapentin
  • Prifitin

Work with Rifapentine

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

Rifampicin13292-46-188 % similar 3-Formylrifamycin13292-22-379 % similar Rifaximin80621-81-465 % similar Rifamycin S13553-79-261 % similar Rifamycin O14487-05-958 % similar Rifabutin72559-06-957 % similar Rifamycin sodium14897-39-354 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook