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Tilmicosin phosphate(CAS No. 137330-13-3)

Tilmicosin phosphate C46H83N2O17P (cas 137330-13-3) Molecular Structure

137330-13-3 Structure

Identification and Related Records

【Name】
Tilmicosin phosphate
【Iupac name】
(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,
6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,
5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,
5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,
13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione; phosphoric acid
【CAS Registry number】
137330-13-3
【Synonyms】
Tylosin,4A-O-de(2,6-dideoxy-3-C-methyl-a-L-ribo-hexopyranosyl)-20-deoxo-20-(3,5-dimethyl-1-piperidinyl)-,[20(cis)]-, phosphate (1:1) (salt)
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside phosphate (1:1)
oxacyclohexadeca-11,13-diene-2,10-dione, 15-[[(6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy]-7-[2-[(3R,5S)-3,5-dimethyl-1-piperidinyl]ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-, (4R,5S,6S,7R,9R,11E,13E,15R,16R)-, phosphate (1:1) (salt)
Tylosin, 4(sup A)-O-de(2,6-dideoxy-3-C-methyl-alpha-L-ribo-
【Molecular Formula】
C46H83N2O17P (Products with the same molecular formula)
【Molecular Weight】
967.14
【Inchi】
InChI=1/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1
【Canonical SMILES】
CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC.OP(=O)(O)O
【Isomers 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)N(C)C)O)CCN3C[C@@H](C[C@@
H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC.OP(=O)(O)
O
【MOL File】
137330-13-3.mol

Chemical and Physical Properties

【Appearance】
light yellow powder
【Density】
1.219g/cm3
【Boiling Point】
926.6 °C at 760 mmHg
【Vapour】
2.91E-11mmHg at 25°C
【Refractive Index】
1.578
【Flash Point】
514.2 °C
【Computed Properties】
Molecular Weight:967.128181 [g/mol]
Molecular Formula:C46H83N2O17P
H-Bond Donor:7
H-Bond Acceptor:19
Rotatable Bond Count:12
Tautomer Count:14
Exact Mass:966.542936
MonoIsotopic Mass:966.542936
Topological Polar Surface Area:264
Heavy Atom Count:66
Formal Charge:0
Complexity:1470
Isotope Atom Count:0
Defined Atom Stereocenter Count:19
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:2
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Specification】

?Tilmicosin phosphate , with CAS number of 137330-13-3, can be called [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside phosphate (1:1) ; oxacyclohexadeca-11,13-diene-2,10-dione, 15-[[(6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy]-7-[2-[(3R,5S)-3,5-dimethyl-1-piperidinyl]ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-, (4R,5S,6S,7R,9R,11E,13E,15R,16R)-, phosphate (1:1) (salt) ; Tylosin, 4(sup A)-O-de(2,6-dideoxy-3-C-methyl-alpha-L-ribo- ; Tylosin, 4A-O-de(2,6-dideoxy-3-C-methyl-alpha-l-ribo- .

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