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Molecule
Rifamycin S
CAS: 13553-79-2 · C37H45NO12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13553-79-2
- Molecular Formula
- C37H45NO12
- Molecular Mass
- 695.76 g/mol
Identifiers
CAS Registry Number
13553-79-2
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(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)C4=O
InChI Key
BTVYFIMKUHNOBZ-ODRIEIDWSA-N
InChI
InChI=1S/C37H45NO12/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/h10-16,18-20,25,29-30,33,41-43H,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 S Common Name
- Rifamycin, 1,4-dideoxy-1,4-dihydro-1,4-dioxo- Synonym
- 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,6,9,11(2H)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate Synonym
- Rifomycin S Synonym
- 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv. Synonym
- 1,4-Dideoxy-1,4-dihydro-1,4-dioxorifamycin Synonym
- Rifamycin S Synonym
- NSC 144130 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 695.76 g/mol | CAS Common Chemistry |
| 695.7620000000003 g/mol | RDKit | |
| 695.762 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C(C)C(OC)C=COC3(OC4=C(C3=O)C1=C(C2=O)C(O)=C4C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C37H45NO12/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/h10-16,18-20,25,29-30,33,41-43H,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=BTVYFIMKUHNOBZ-ODRIEIDWSA-N | CAS Common Chemistry |
| Melting Point | 180-182 °C | CAS Common Chemistry |
| Name | Rifamycin S | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 198.47999999999996 Ų | RDKit |
| 198.48 Ų | RDKit | |
| LogP | 4.470620000000004 | RDKit |
| 4.4706 | RDKit | |
| Molar Refractivity | 181.15769999999955 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4865 | RDKit |
| 0.49 | chempirical lib | |
| Exact Mass | 695.29417588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 695.76 g/mol. Edit any field — others recompute live.
