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| CAS No.: | 145435-72-9 |
|---|---|
| Name: | (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2,6-dideoxy-3-Cmethyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7-propyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-1-oxa-7-azacyclopentadeca |
| Molecular Structure: | |
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| Formula: | C40H76N2O12 |
| Molecular Weight: | 777.04 |
| Synonyms: | 1-Oxa-7-azacyclopentadecan-15-one,13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-7-propyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,[2R-(2R*,3S*,4R*,5S*,8R*,10R*,11R*,12S*,13S*,14R*)]-;Gamithromycin;ML 1709460; |
| Density: | 1.16±0.1 g/cm3(Predicted) |
| Boiling Point: | 833.0±65.0 °C(Predicted) |
| PSA: | 180.08000 |
| LogP: | 2.61880 |
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Specification
The Gamithromycin, with the CAS registry number 145435-72-9, has the molecular formula C40H76N2O12. Besides, its molecular weight is 777.03764. Its IUPAC name is called (2R,3S,4R,5S,8R,10R,11R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one. This chemical's classification code is Veterinary antibacterial.
Physical properties of Gamithromycin: (1)XLogP: 4.9; (2)H-Bond Donor: 5; (3)H-Bond Acceptor: 14; (4)Rotatable Bond Count: 9; (5)Tautomer Count: 2; (6)Exact Mass: 776.539826; (7)MonoIsotopic Mass: 776.539826; (8)Topological Polar Surface Area: 180; (9)Heavy Atom Count :54; (10)Formal Charge: 0; (11)Complexity: 1180; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 17; (14)Undefined Atom StereoCenter Count: 1; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCN1CC(C(C(C(OC(=O)C(C(C(C(C(CC1C)(C)O)OC2C(C(CC(O2)C)N(C)C)O)C)OC3CC(C(C(O3)C)O)(C)OC)C)CC)(C)O)O)C
(2)Isomeric SMILES: CCCN1C[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]([C@H](C([C@H]([C@](C[C@H]1C)(C)O)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)CC)(C)O)O)C
(3)InChI: InChI=1S/C40H76N2O12/c1-15-17-42-21-22(3)33(44)40(11,48)29(16-2)52-36(46)26(7)32(53-30-20-39(10,49-14)34(45)27(8)51-30)25(6)35(38(9,47)19-23(42)4)54-37-31(43)28(41(12)13)18-24(5)50-37/h22-35,37,43-45,47-48H,15-21H2,1-14H3/t22-,23+,24+,25?,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40+/m0/s1
(4)InChIKey: VWAMTBXLZPEDQO-FWEXOAGLSA-N