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Molecule
Rifapentine
CAS: 61379-65-5 · C47H64N4O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61379-65-5
- Molecular Formula
- C47H64N4O12
- Molecular Mass
- 877.05 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Rifapentine Common Name
- Rifamycin, 3-[[(4-cyclopentyl-1-piperazinyl)imino]methyl]- Synonym
- 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv. Synonym
- 3-[[(4-Cyclopentyl-1-piperazinyl)imino]methyl]rifamycin Synonym
- Rifamycin AF/ACPP Synonym
- DL 473 Synonym
- Antibiotic DL 473IT Synonym
- Rifapentine Synonym
- MDL 473 Synonym
- Cyclopentylrifampicin Synonym
- R 77-3 Synonym
- KTC 1 Synonym
- Priftin Synonym
- Rifapentin Synonym
- Prifitin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 877.05 g/mol | CAS Common Chemistry |
| 877.0450000000004 g/mol | RDKit | |
| 877.045 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C4=C(O)C(C=NN5CCN(CC5)C6CCCC6)=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/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 | CAS Common Chemistry |
| InChI Key | InChIKey=WDZCUPBHRAEYDL-LYDPARFQSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C | CAS Common Chemistry |
| Name | Rifapentine | CAS Common Chemistry |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 223.63999999999993 Ų | RDKit |
| 223.64 Ų | RDKit | |
| 223.18 Ų | chempirical lib | |
| LogP | 6.297720000000008 | RDKit |
| 6.2977 | RDKit | |
| Molar Refractivity | 237.90529999999936 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5745 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 876.4520734880002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 877.05 g/mol. Edit any field — others recompute live.
