Back to Search
Molecule
Rifamycin, 4-O-(Carboxymethyl)-1-Deoxy-1,4-Dihydro-4-Hydroxy-1-Oxo-, Γ-Lactone
CAS: 14487-05-9 · C39H47NO14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14487-05-9
- Molecular Formula
- C39H47NO14
- Molecular Mass
- 753.80 g/mol
Identifiers
CAS Registry Number
14487-05-9
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2(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)OCC(=O)O2
InChI Key
RAFHKEAPVIWLJC-KQOHHTLASA-N
InChI
InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1
Names and Synonyms
- Rifamycin, 4-O-(Carboxymethyl)-1-Deoxy-1,4-Dihydro-4-Hydroxy-1-Oxo-, Γ-Lactone Synonym
- Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, γ-lactone Synonym
- Spiro[1,3-dioxolane-2,9′(6′H)-[2,7](epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan]-1′,4,6′,11′(2′H)-tetrone, 5′,17′,19′,21′-tetrahydroxy-23′-methoxy-2′,4′,12′,16′,18′,20′,22′-heptamethyl-, 21′-acetate Synonym
- Rifomycin O Synonym
- Acetic acid, [(1,2,6,9-tetrahydro-5,9,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-2,7-(epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-9-yl)oxy]-, γ-lactone, 21-acetate Synonym
- Spiro[1,3-dioxolane-2,9′(6′H)-[2,7](epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan], rifamycin deriv. Synonym
- Rifamycin O Synonym
- NSC 182391 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 753.80 g/mol | CAS Common Chemistry |
| 753.7980000000001 g/mol | RDKit | |
| 753.798 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C4=C(C(=O)C(=CC54OC(=O)CO5)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)C(O)=C3C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RAFHKEAPVIWLJC-KQOHHTLASA-N | CAS Common Chemistry |
| Name | Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, γ-lactone | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 216.93999999999997 Ų | RDKit |
| 216.94 Ų | RDKit | |
| LogP | 4.014120000000003 | RDKit |
| 4.0141 | RDKit | |
| Molar Refractivity | 190.54919999999956 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5128 | RDKit |
| 0.51 | chempirical lib | |
| Exact Mass | 753.2996551840001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 753.80 g/mol. Edit any field — others recompute live.
