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Azithromycin dihydrate

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Name

Azithromycin dihydrate

EINECS 641-134-5
CAS No. 117772-70-0 Density 1.18 g/cm3
PSA 198.54000 LogP 1.71000
Solubility N/A Melting Point 126 °C
Formula C38H72N2O12.2H2O Boiling Point 822.1 °C at 760 mmHg
Molecular Weight 767.011 Flash Point 451 °C
Transport Information N/A Appearance White or almost white crystalline powder
Safety 24/25-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 117772-70-0 (Azithromycin dihydrate) Hazard Symbols IrritantXi
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]-,dihydrate, [2R-(2R*,3S*,4R*,5R*,8R*,10R*,11R*,12S*,13S*,14R*)]-;Azithromycindihydrate;

Article Data 11

Azithromycin dihydrate Specification

The Azithromycindihydrate, with its CAS registry number 117772-70-0, has the IUPAC name of(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one dihydrate. With its molecular foumula of C38H72N2O12.2H2O, it has the formula weight of 785.01. Besides, it belongs to the product categories which include Macrolides (Antibiotics for Research and Experimental Use); Antibiotics for Research and Experimental Use; Biochemistry. When comes to its usage, it is usually applied as the semi-synthetic macrolide antibiotic.

The characteristics of Azithromycindihydrate are as follows: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.74; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.36; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 18.25; (9)#H bond acceptors: 14; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 125.08; (13)Flash Point: 451 °C; (14)Enthalpy of Vaporization: 135.99 kJ/mol; (15)Boiling Point: 822.1 °C at 760 mmHg; (16)Vapour Pressure: 2.51E-31 mmHg at 25°C; (17)Exact Mass: 784.529655; (18)MonoIsotopic Mass: 784.529655; (19)Topological Polar Surface Area: 182; (20)Heavy Atom Count: 54; (21)Complexity: 1150; (22)Defined Atom StereoCenter Count: 15; (23)Undefined Atom StereoCenter Count: 3; (24)Covalently-Bonded Unit Count: 3.

When you are dealing with this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and then remember to avoid contacting with skin and eyes.

What's more, the following datas could be converted into the 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.O
(2)InChI:InChI=1/C38H72N2O12.2H2O/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;2*1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;;/m1../s1
(3)InChIKey:SRMPHJKQVUDLQE-KUJJYQHYBS

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