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| CAS No.: | 121470-24-4 |
|---|---|
| Name: | Azithromycin Monohydrate |
| Molecular Structure: | |
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| Formula: | C38H72N2O12.H2O |
| Molecular Weight: | 767.011 |
| Synonyms: | 1-Oxa-6-azacyclopentadecan-15-one,13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,monohydrate, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)- (9CI);1-Oxa-6-azacyclopentadecan-15-one, 13-[(2,6-dideoxy-3-C-methyl-3-O-methyl-a-L-ribo-hexopyranosyl)oxy]-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,monohydrate, [2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*)]-;Azithromycinmonohydrate; |
| Boiling Point: | 822.1 °C at 760 mmHg |
| Flash Point: | 451 °C |
| PSA: | 189.31000 |
| LogP: | 1.77430 |
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Specification
The Azithromycin monohydrate with the cas number 121470-24-4 is also called 1-Oxa-6-azacyclopentadecan-15-one, 13-((2,6-dideoxy-3-C-methyl-3-o-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3- (dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-, monohydrate, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-. The molecular formula of this chemical is C38H72N2O12.H2O. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 18; (9)#H bond acceptors: 14; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 125.08 Å2; (13)Enthalpy of Vaporization: 135.99 kJ/mol; (14)Vapour Pressure: 2.51×10-31 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C3O[C@H](CC)[C@](O)(C)[C@H](O)[C@H](N(C)C[C@H](C)C[C@](O)(C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@](OC)(C2)C)C)[C@H]3C)C)C.O
(2)InChI: InChI=1/C38H72N2O12.H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;/m1./s1
(3)InChIKey: HQUPLSLYZHKKQT-WVVFQGGUBA