Tilmicosin phosphate salt

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CAS Number

137330-13-3

Chemical Information

Tilmicosin Phosphate

See also: Tilmicosin (has active moiety); Monensin; Tilmicosin Phosphate (component of); Tilmicosin; Tilmicosin Phosphate (component of).

CAS Number	137330-13-3
PubChem CID	5282522
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
Molecular Formula	C46H83N2O17P
Molecular Weight	967.1
Topological Polar Surface Area	264
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	12
Heavy Atom Count	66
Formal Charge	0
Complexity	1470

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

InChI

InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1

InChIKey

NESIVXZOSKKUDP-ARVJLQODSA-N

Chemical Structure

2D Structure

CAS: 137330-13-3

CID: 5282522

Formula: C46H83N2O17P

MW: 967.1

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	967.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	12
Exact Mass	966.54293618
Monoisotopic Mass	966.54293618
Topological Polar Surface Area	264 Å²
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
Compound Is Canonicalized	Yes

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Catalog	Name
467644-01	Tilmicosin Phosphate Salt
TRC-T440503-5MG	Tilmicosin Phosphate Salt (~80%)
T22439-01	Tilmicosin phosphate
HY-B0905A-01	Tilmicosin (phosphate)
HY-B0905AR-01	Tilmicosin (phosphate) (Standard)
291847-01	Urea phosphate salt
GW4048-25mg	Ruxolitinib . phosphate salt
OR1012222-01	Adenine Phosphate Salt
B2049-5.1	Tilmicosin

Tilmicosin phosphate salt

Chemical Information

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