(2R,3S,4R,5R,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}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one dihydrate

• ChemBase ID: 312972
• Molecular Formular: C38H76N2O14
• Molecular Mass: 785.01504
• Monoisotopic Mass: 784.52965512
• SMILES: O1C(=O)[C@@H]([C@H](C([C@H]([C@@](C[C@H](CN([C@@H]([C@H]([C@@]([C@H]1CC)(O)C)O)C)C)C)(O)C)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C.O.O
• Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O.O.O
• InChI: InChI=1S/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
• InChIKey: SRMPHJKQVUDLQE-FHBXIABPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,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}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one dihydrate
• IUPAC Traditional name: azithromycin dihydrate
• Synonyms: Azithromycin Dihydrate

Database IDs

• CAS Number: 117772-70-0

CALCULATED PROPERTIES

• Acid pKa: 12.428324
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -4.14965
• LogD (pH = 7.4): -1.2309437
• Log P: 2.4447815
• Molar Refractivity: 194.1082 cm^3
• Polarizability: 79.00683 Å^3
• Polar Surface Area: 180.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base