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Molecule
Josamycin
CAS: 16846-24-5 · C42H69NO15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16846-24-5
- Molecular Formula
- C42H69NO15
- Molecular Mass
- 828.01 g/mol
Identifiers
CAS Registry Number
16846-24-5
SMILES
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChI Key
XJSFLOJWULLJQS-NGVXBBESSA-N
InChI
InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
Names and Synonyms
- Josamycin Common Name
- Leucomycin V, 3-acetate 4B-(3-methylbutanoate) Synonym
- Josacine Synonym
- Vilprafen Synonym
- Jomybel Synonym
- Iosalide Synonym
- EN 141 Synonym
- Josamina Synonym
- Leucomycin A3 Synonym
- Oxacyclohexadecane, leucomycin V deriv. Synonym
- Antibiotic YL 704A3 Synonym
- Turimycin A5 Synonym
- Kitasamycin A3 Synonym
- Josamycin Synonym
- Wilprafen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 828.01 g/mol | CAS Common Chemistry |
| 828.0060000000002 g/mol | RDKit | |
| 828.006 g/mol | RDKit | |
| Canonical SMILES | O=CCC1CC(C)C(O)C=CC=CCC(OC(=O)CC(OC(=O)C)C(OC)C1OC2OC(C)C(OC3OC(C)C(OC(=O)CC(C)C)C(O)(C)C3)C(N(C)C)C2O)C | CAS Common Chemistry |
| InChI | InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XJSFLOJWULLJQS-NGVXBBESSA-N | CAS Common Chemistry |
| Melting Point | 131.5 °C | CAS Common Chemistry |
| Name | Josamycin | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 206.04999999999998 Ų | RDKit |
| 206.05 Ų | RDKit | |
| 205.82 Ų | chempirical lib | |
| LogP | 3.013400000000005 | RDKit |
| 3.0134 | RDKit | |
| Molar Refractivity | 209.85139999999924 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8095 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 827.4667205080001 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 = 828.01 g/mol. Edit any field — others recompute live.
