2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2R,3S,4S,5R,6S)-5-{[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

• ChemBase ID: 313027
• Molecular Formular: C43H74N2O14
• Molecular Mass: 843.05266
• Monoisotopic Mass: 842.51400506
• SMILES: C1[C@H](OC(=O)C[C@H]([C@H](OC)[C@H]([C@H](C[C@H]([C@H](/C=C/C=C/1)O[C@@H]1O[C@H]([C@H](CC1)N(C)C)C)C)CC=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O[C@@H]1C[C@@]([C@@H]([C@H](O1)C)O)(O)C)N(C)C)O)O)C
• Canonical SMILES: O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)N(C)C)O[C@@H]1C[C@](C)(O)[C@@H]([C@H](O1)C)O)OC)O)C)O[C@H]1CC[C@@H]([C@@H](O1)C)N(C)C
• InChI: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26+,27+,28-,29+,30+,31-,32+,34+,35-,36+,37+,38+,39+,40+,41-,42-,43+/m1/s1
• InChIKey: ACTOXUHEUCPTEW-JNQYENBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2R,3S,4S,5R,6S)-5-{[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• IUPAC Traditional name: 2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2R,3S,4S,5R,6S)-5-{[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• Synonyms: Spiramycin

Database IDs

• CAS Number: 8025-81-8

CALCULATED PROPERTIES

• Acid pKa: 12.533482
• H Acceptors: 15
• H Donor: 4
• LogD (pH = 5.5): -3.1795146
• LogD (pH = 7.4): 0.023141379
• Log P: 2.4961133
• Molar Refractivity: 219.2458 cm^3
• Polarizability: 87.86806 Å^3
• Polar Surface Area: 195.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base