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Molecule
Tigecycline
CAS: 220620-09-7 · C29H39N5O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 220620-09-7
- Molecular Formula
- C29H39N5O8
- Molecular Mass
- 585.66 g/mol
Identifiers
CAS Registry Number
220620-09-7
SMILES
CN(C)c1cc(N=C(O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=N)O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChI Key
FPZLLRFZJZRHSY-HJYUBDRYSA-N
InChI
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
Names and Synonyms
- Tigecycline Common Name
- 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)- Synonym
- 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)- Synonym
- (4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide Synonym
- GAR 936 Synonym
- WAY-GAR 936 Synonym
- Tigecycline Synonym
- Glycylcycline Synonym
- Tygacil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 585.66 g/mol | CAS Common Chemistry |
| 585.6580000000002 g/mol | RDKit | |
| 585.658 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=C(C=C(C4CC3CC2C(C1O)N(C)C)N(C)C)NC(=O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FPZLLRFZJZRHSY-HJYUBDRYSA-N | CAS Common Chemistry |
| Name | Tigecycline | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 210.23999999999995 Ų | RDKit |
| 210.24 Ų | RDKit | |
| 197.93 Ų | chempirical lib | |
| LogP | 2.2126700000000015 | RDKit |
| 2.2127 | RDKit | |
| Molar Refractivity | 156.64169999999993 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5172 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 585.2798632079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
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 = 585.66 g/mol. Edit any field — others recompute live.
