Tylosin Phosphate

Synopsis, Chemistry

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Also known as: 1405-53-4

Molecular Formula

C₄₆H₈₀NO₂₁P

Molecular Weight

1014.1 g/mol

InChI Key

NBOODGNJLRRJNA-ZIRPUHSHSA-N

1 2D Structure

Tylosin Phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4R,5S,6S,7R,9R,11E,13Z,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]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde;phosphoric acid

2.1.2 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)/b15-14+,23-18-;/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;/m1./s1

2.1.3 InChI Key

NBOODGNJLRRJNA-ZIRPUHSHSA-N

2.1.4 Canonical SMILES

CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.OP(=O)(O)O

2.1.5 Isomeric 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]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)/C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC.OP(=O)(O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Farmazin Tb

2. Pharmasin Tb

3. Tylosin Phosphate And Bentonite Drug Combination

2.2.2 Depositor-Supplied Synonyms

1. 1405-53-4

2.3 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₈₀NO₂₁P
Molecular Weight	1014.1 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	13
Exact Mass	1013.49604556 g/mol
Monoisotopic Mass	1013.49604556 g/mol
Topological Polar Surface Area	316 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1610
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2