2-[(4R,5S,6S,7R,9R,15R,16R)-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-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde; phosphoric acid

• ChemBase ID: 157133
• Molecular Formular: C46H80NO21P
• Molecular Mass: 1014.095261
• Monoisotopic Mass: 1013.49604522
• SMILES: CC[C@H]1[C@H](/C=C(\C=C\C(=O)[C@@H](C[C@@H]([C@H]([C@H]([C@@H](CC(=O)O1)O)C)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)(C)O)N(C)C)O)CC=O)C)/C)CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O)OC)OC.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.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)OC)O)/C
• InChI: InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;/m1./s1
• InChIKey: NBOODGNJLRRJNA-NGHGDOISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R,5S,6S,7R,9R,15R,16R)-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-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde; phosphoric acid
• IUPAC Traditional name: phosphoric acid; tylosin
• Synonyms: Tylosin phosphate; 磷酸泰乐菌素

Database IDs

• CAS Number: 1405-53-4
• EC Number: 215-779-4
• MDL Number: MFCD06795692
• PubChem SID: 162251270
• PubChem CID: 71312407

CALCULATED PROPERTIES

• Acid pKa: 12.436767
• H Acceptors: 17
• H Donor: 5
• LogD (pH = 5.5): 0.61862975
• LogD (pH = 7.4): 2.1053298
• Log P: 2.3159072
• Molar Refractivity: 232.2071 cm^3
• Polarizability: 93.33953 Å^3
• Polar Surface Area: 238.67 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C46H77NO17 · H3PO4

DETAILS

Sigma Aldrich - 46981

Legal Information
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