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Molecule

Rifampicin

CAS: 13292-46-1 · C43H58N4O12

2D Structure

3D Structure

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Basic Information

CAS Registry Number
13292-46-1
Molecular Formula
C43H58N4O12
Molecular Mass
822.95 g/mol

Identifiers

CAS Registry Number

13292-46-1

SMILES

CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)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

InChI Key

JQXXHWHPUNPDRT-ZNQWNCHJSA-N

InChI

InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

Names and Synonyms

  • Rifampicin Synonym
  • Rifamycin, 3-[[(4-methyl-1-piperazinyl)imino]methyl]- Synonym
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-, 21-acetate Synonym
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-, 21-acetate Synonym
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv. Synonym
  • 3-[[(4-Methyl-1-piperazinyl)imino]methyl]rifamycin Synonym
  • 5,6,9,17,19,21-Hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-2,7-(epoxypentadeca[1,11,13]trienimino)-naphtho[2,1-b]furan-1,11(2H)-dione 21-acetate Synonym
  • Rifampicin Synonym
  • Rifampin Synonym
  • Rifaldazine Synonym
  • Rifamycin AMP Synonym
  • Rimactan Synonym
  • Rifampicin SV Synonym
  • Rifadin Synonym
  • 3-[(4-Methyl-1-piperazinyl)iminomethyl]rifamycin SV Synonym
  • R/AMP Synonym
  • Rifa Synonym
  • Rifadine Synonym
  • Rifaldin Synonym
  • Rifoldine Synonym
  • Riforal Synonym
  • Tubocin Synonym
  • NSC 113926 Synonym
  • Sinerdol Synonym
  • Famcin Synonym
  • R-Cin Synonym
  • Rimapen Synonym
  • NIH 10782 Synonym
  • Rifaprodin Synonym
  • Eremfat Synonym
  • Refampicin Synonym
  • Ba 41166/E Synonym
  • Rimactane Synonym
  • Abrifam Synonym
  • Rifoldin Synonym
  • L 5103 Lepetit Synonym
  • Rifacap Synonym
  • Rifodex Synonym
  • Rifactine Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 822.95 g/mol CAS Common Chemistry
822.9530000000003 g/mol RDKit
822.953 g/mol RDKit
Canonical SMILES O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C4=C(O)C(C=NN5CCN(C)CC5)=C(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)C(O)=C4C(O)=C3C)C)C CAS Common Chemistry
InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 CAS Common Chemistry
InChI Key InChIKey=JQXXHWHPUNPDRT-ZNQWNCHJSA-N CAS Common Chemistry
Melting Point 184-185 °C @ Solvent: Acetone CAS Common Chemistry
Name Rifampicin CAS Common Chemistry
Heavy Atom Count 59 RDKit
Hydrogen Bond Acceptors 15 RDKit
Hydrogen Bond Donors 6 RDKit
Rotatable Bonds 4 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 223.63999999999993 Ų RDKit
223.64 Ų RDKit
223.18 Ų chempirical lib
LogP 4.984920000000005 RDKit
4.9849 RDKit
Molar Refractivity 221.57329999999942 cm³/mol RDKit
Ring Count 6 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5349 RDKit
0.53 chempirical lib
Exact Mass 822.4051232960003 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 822.95 g/mol. Edit any field — others recompute live.

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