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Molecule
Solithromycin
CAS: 760981-83-7 · C43H65FN6O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 760981-83-7
- Molecular Formula
- C43H65FN6O10
- Molecular Mass
- 845.02 g/mol
Identifiers
CAS Registry Number
760981-83-7
SMILES
CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
InChI Key
IXXFZUPTQVDPPK-ZAWHAJPISA-N
InChI
InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1
Names and Synonyms
- Solithromycin Common Name
- (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-[4-[4-(3-Aminophenyl)-1H-1,2,3-triazol-1-yl]butyl]-4-ethyl-7-fluorooctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-10-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-2H-oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone Synonym
- 2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone, 1-[4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl]-4-ethyl-7-fluorooctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-10-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)- Synonym
- CEM 101 Synonym
- Solithromycin Synonym
- OP 1068 Synonym
- Solithera Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 845.02 g/mol | CAS Common Chemistry |
| 845.0229999999997 g/mol | RDKit | |
| 845.023 g/mol | RDKit | |
| 846.031 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2(C)C(OC(=O)C(F)(C(=O)C(C)C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C2N1CCCCN4N=NC(=C4)C=5C=CC=C(N)C5)C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IXXFZUPTQVDPPK-ZAWHAJPISA-N | CAS Common Chemistry |
| Name | Solithromycin | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| 14 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 197.86999999999998 Ų | RDKit |
| 197.87 Ų | RDKit | |
| 203.09 Ų | chempirical lib | |
| LogP | 4.603500000000005 | RDKit |
| 4.6035 | RDKit | |
| Molar Refractivity | 219.0121999999993 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7209 | RDKit |
| 0.72 | chempirical lib | |
| Exact Mass | 844.4746204999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 845.02 g/mol. Edit any field — others recompute live.
