(2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-8-{[(piperazin-1-yl)imino]methyl}-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
Basic information
- CAS
13292-45-0- Standard SMILES
CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCNCC5)c(O)c4c3C2=O)NC(=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- InChIKey
FKKVFHDDYXJFFL-RDJXIVQPSA-N- Molecular formula
- C42H56N4O12
- Average molar mass
- 808.9 g/mol
- Monoisotopic mass
- 808.38947323
Names & identifiers
- Preferred name
- (2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-8-{[(piperazin-1-yl)imino]methyl}-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
- IUPAC
- [(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(piperazin-1-yliminomethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
- English name
- N-Demethyl Rifampin
- Molecular formula
- C42H56N4O12
- Molecular weight
- 808.91
Names & synonyms
DTXSID10127939013292-45-0(2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24Z)-5,6,9,17,19-Pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-8-{[(piperazin-1-yl)imino]methyl}-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetateAF/APNSC 143416Rifampicin AF/AN-norquilfampinRifampicin AF/APN-DemethylrifampinDemethylrifampicinN-Demethyl RifampinN-Demethylrifampicin
Show more names
Desmethyl Rifampicin
Database identifiers
- CAS
13292-45-0- PubChem CID
- 137154366
- DTXSID
DTXSID101279390
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 229 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 5
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,580
Physicochemical properties
- Melting point
- 177 °C · >177°C (dec.)
- Boiling point
- 945.5 · 945.5±65.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under Inert Atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 4.81 · 4.81±0.70(Predicted)
- form
- Solid
- color
- Red to Dark Red
- NCI Dictionary of Cancer Terms
- AFAP
Chemistry & industry
Applications
UsesN-Demethyl Rifampicin is a metabolite of Rifampicin (R508000).
UsesN-Demethyl Rifampin is a metabolite of Rifampicin (R508000).
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Related reactions
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Compound notes
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