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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Tylvalosin tartrate, Chembl2105658

Molecular Formula

C₅₇H₉₃NO₂₅

Molecular Weight

1192.3 g/mol

InChI Key

OLLSDNUHBJHKJS-BXNSNTFUSA-N

1 2D Structure

Tylvalosin Tartrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-acetyloxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate;2,3-dihydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/b18-17+,28-22+;/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;/m1./s1

2.1.3 InChI Key

OLLSDNUHBJHKJS-BXNSNTFUSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tylvalosin Tartrate

2. Chembl2105658

2.3 Create Date

2013-02-04

3 Chemical and Physical Properties

Molecular Formula	C₅₇H₉₃NO₂₅
Molecular Weight	1192.3 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	22
Exact Mass	1191.60366745 g/mol
Monoisotopic Mass	1191.60366745 g/mol
Topological Polar Surface Area	366 Å²
Heavy Atom Count	83
Formal Charge	0
Complexity	2000
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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