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Molecule
3-Formylrifamycin
CAS: 13292-22-3 · C38H47NO13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13292-22-3
- Molecular Formula
- C38H47NO13
- Molecular Mass
- 725.79 g/mol
Identifiers
CAS Registry Number
13292-22-3
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)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
BBNQHOMJRFAQBN-UPZFVJMDSA-N
InChI
InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
Names and Synonyms
- 3-Formylrifamycin Synonym
- Rifamycin, 3-formyl- Synonym
- 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-8-carboxaldehyde, 1,2-dihydro-5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-, 21-acetate Synonym
- 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv. Synonym
- 3-Formylrifamycin Synonym
- 3-Formylrifamycin SV Synonym
- 3-Formylrifampicin SV Synonym
- Rifaldehyde Synonym
- NCI 145-635 Synonym
- Rifamycin AF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 725.79 g/mol | CAS Common Chemistry |
| 725.7880000000004 g/mol | RDKit | |
| 725.788 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(O)=C2C3=C(O)C1NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C(C)C(OC)C=COC4(OC(=C2C4=O)C(=C3O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BBNQHOMJRFAQBN-UPZFVJMDSA-N | CAS Common Chemistry |
| Melting Point | 180-185 °C (decomp) | CAS Common Chemistry |
| Name | 3-Formylrifamycin | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 221.86999999999995 Ų | RDKit |
| 221.87 Ų | RDKit | |
| LogP | 5.216120000000005 | RDKit |
| 5.2161 | RDKit | |
| Molar Refractivity | 190.29679999999956 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 725.304740564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 725.79 g/mol. Edit any field — others recompute live.
