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Rifampicin
CAS: 13292-46-1 | C43H58N4O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13292-46-1
Molecular Formula:
C43H58N4O12
Molecular Mass:
822.95 g/mol
Names and Synonyms:
Rifampicin
Rifamycin, 3-[[(4-methyl-1-piperazinyl)imino]methyl]-
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
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
2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv.
3-[[(4-Methyl-1-piperazinyl)imino]methyl]rifamycin
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
Rifampicin
Rifampin
Rifaldazine
Rifamycin AMP
Rimactan
Rifampicin SV
Rifadin
3-[(4-Methyl-1-piperazinyl)iminomethyl]rifamycin SV
R/AMP
Rifa
Rifadine
Rifaldin
Rifoldine
Riforal
Tubocin
NSC 113926
Sinerdol
Famcin
R-Cin
Rimapen
NIH 10782
Rifaprodin
Eremfat
Refampicin
Ba 41166/E
Rimactane
Abrifam
Rifoldin
L 5103 Lepetit
Rifacap
Rifodex
Rifactine
Identifiers:
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:
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
Key Properties
Melting Point
184-185 °C @ Solvent: Acetone
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 822.95 g/mol | CAS Common Chemistry |
| 822.9530000000003 g/mol | RDKit | |
| 822.4051232960003 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 |
| LogP | 4.984920000000005 | RDKit |
| Molar Refractivity | 221.57329999999942 | RDKit |
