2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-({[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

• ChemBase ID: 128164
• Molecular Formular: C45H75NO17
• Molecular Mass: 902.0735
• Monoisotopic Mass: 901.50349995
• SMILES: C[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@](O)(C)C3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]1O)CC)CO[C@H]1[C@H](OC)[C@H](O)[C@H](O)[C@@H](C)O1)/C
• Canonical SMILES: O=CC[C@@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([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]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)O)O)/C
• InChI: InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
• InChIKey: UFUYRGNJTFAODM-HQCAVAADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-({[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• IUPAC Traditional name: macrocin
• Synonyms: Tylosin C; Macrocin

Database IDs

• CAS Number: 11049-15-3
• PubChem SID: 162222478
• PubChem CID: 5280369; 6440817
• Wikipedia Title: Macrocin

CALCULATED PROPERTIES

• Acid pKa: 12.329811
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): -0.024496743
• LogD (pH = 7.4): 1.4622022
• Log P: 1.6727808
• Molar Refractivity: 227.4559 cm^3
• Polarizability: 91.44095 Å^3
• Polar Surface Area: 249.67 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false