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Molecule
Rifamycin Sodium
CAS: 14897-39-3 · C37H47NNaO12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14897-39-3
- Molecular Formula
- C37H47NNaO12
- Molecular Mass
- 720.77 g/mol
Identifiers
CAS Registry Number
14897-39-3
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(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.[Na]
InChI Key
URCDBMLCEGDNOK-NLYBMVFSSA-N
InChI
InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41;/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46);/b11-10+,14-13+,17-12-;/t16-,18+,19+,20+,25-,29-,30+,33+,37-;/m0./s1
Names and Synonyms
- Rifamycin Sodium Common Name
- Rifamycin, sodium salt (1:1) 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-, 21-acetate, sodium salt Synonym
- Rifamycin, monosodium salt Synonym
- 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv. Synonym
- Rifamycin SV sodium salt Synonym
- Rifamycin SV sodium Synonym
- Rifamycin sodium Synonym
- Monosodium rifamycin SV Synonym
- Rifamycin sodium salt Synonym
- Tuborin Synonym
- NSC 146718 Synonym
- CB 01-11 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 720.77 g/mol | CAS Common Chemistry |
| 720.7680000000003 g/mol | RDKit | |
| 720.768 g/mol | RDKit | |
| 721.776 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OC1C(C)C(OC)C=COC2(OC=3C(C2=O)=C4C(O)=CC(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4=C(O)C3C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41;/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46);/b11-10+,14-13+,17-12-;/t16-,18+,19+,20+,25-,29-,30+,33+,37-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=URCDBMLCEGDNOK-NLYBMVFSSA-N | CAS Common Chemistry |
| Name | Rifamycin sodium | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 204.79999999999998 Ų | RDKit |
| 204.8 Ų | RDKit | |
| LogP | 5.022820000000006 | RDKit |
| 5.0228 | RDKit | |
| Molar Refractivity | 190.66329999999962 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4865 | RDKit |
| 0.49 | chempirical lib | |
| Exact Mass | 720.299595224 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 = 720.77 g/mol. Edit any field — others recompute live.
