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Azithromycin F
CAS: 612069-26-8 | C38H72N2O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612069-26-8
Molecular Formula:
C38H72N2O13
Molecular Mass:
765.00 g/mol
Names and Synonyms:
Azithromycin F
1-Oxa-6-azacyclopentadecan-15-one, 13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-14-(hydroxymethyl)-3,5,6,8,10,12-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-14-(hydroxymethyl)-3,5,6,8,10,12-hexamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-1-oxa-6-azacyclopentadecan-15-one
Azithromycin F
Identifiers:
SMILES:
CC[C@H]1OC(=O)[C@H](CO)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChI:
InChI=1S/C38H72N2O13/c1-14-27-38(9,47)31(43)23(5)40(12)18-20(2)16-36(7,46)33(53-35-29(42)26(39(10)11)15-21(3)49-35)22(4)30(25(19-41)34(45)51-27)52-28-17-37(8,48-13)32(44)24(6)50-28/h20-33,35,41-44,46-47H,14-19H2,1-13H3/t20-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 765.00 g/mol | CAS Common Chemistry |
| 764.9950000000001 g/mol | RDKit | |
| 764.503440364 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC)C(O)(C)C(O)C(N(C)CC(C)CC(O)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H72N2O13/c1-14-27-38(9,47)31(43)23(5)40(12)18-20(2)16-36(7,46)33(53-35-29(42)26(39(10)11)15-21(3)49-35)22(4)30(25(19-41)34(45)51-27)52-28-17-37(8,48-13)32(44)24(6)50-28/h20-33,35,41-44,46-47H,14-19H2,1-13H3/t20-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FOKFKPIVUOKMAB-KRYDKTARSA-N | CAS Common Chemistry |
| Name | Azithromycin F | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 200.31 Ų | RDKit |
| LogP | 0.8731000000000078 | RDKit |
| Molar Refractivity | 195.5907999999994 | RDKit |
