AG00IMQ9

572924-54-0 | (1R,2R,4S)-4-((R)-2-((3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-Dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1]oxa[4]azacyclohentriacontin-3-yl)propyl)-2-methoxycyclohexyl dimethylphosphinate

AG00IMQ9

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CAS Number	572924-54-0
Catalog Number	AG00IMQ9(AGN-PC-00ASCL)
Chemical Name	(1R,2R,4S)-4-((R)-2-((3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-Dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1]oxa[4]azacyclohentriacontin-3-yl)propyl)-2-methoxycyclohexyl dimethylphosphinate
IUPAC Name	(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
InChI	InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
InChI Key	BUROJSBIWGDYCN-GAUTUEMISA-N
MDL Number	MFCD13184816
Molecular Formula	C53H84NO14P
Molecular Weight	990.2061
SMILES	O=P(C)(C)O[C@H]1[C@H](OC)C[C@H](C[C@H]([C@@H](OC([C@@](CCCC2)([H])N2C(C([C@@]3(O)[C@H](C)CC[C@@](O3)([H])C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C([C@H](OC)[C@H](O)/C(C)=C/[C@H]4C)=O)=O)=O)=O)CC4=O)C)CC1
UNII	48Z35KB15K
Synonyms	AP-23573, AP23573, deforolimus, MK 8669, MK-8669, MK8669, ridaforolimus, Deforolimus, Ridaforolimus, MK-8669, AP23573, Taltorvic, 572924-54-0, AP-23573, UNII-48Z35KB15K, 48Z35KB15K, Ridaforolimus (Deforolimus, MK-8669), CHEBI:79700, MK8669, MK 8669, AP 23573, Deforolimus (MK-8669), Ridaforolimus [USAN:INN], GTPL7884, SCHEMBL7719298, CHEMBL2103839, C53H84NO14P, Rapamycin, 42-(dimethylphosphinate), s1022, AKOS030526165, ZINC169677038, CS-0122, RL04162, NCGC00346481-02, HY-50908, Rapamycin, 42-?(dimethylphosphinate?) (9CI), W-5561, Deforolimus,Ridaforolimus, AP23573, MK-8669, 924D540, BRD-K62304154-001-04-2, Deforolimus|||AP-23573|||MK-8669|||Rapamycin 42-(dimethylphosphinate), (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-((1R)-2- ((1S,3R,4R)-4-((Dimethylphosphinoyl)oxy)-3-methoxycyclohexyl)-1-methylethyl)-1,18- dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4- azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene- 2,3,10,14,20-pentone, jenzyl, 42- rapamycin, Unable to generate value, B1639,

Complexity	1940
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	15
Defined Bond Stereocenter Count	4
Exact Mass	989.563g/mol
Formal Charge	0
Heavy Atom Count	69
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	990.222g/mol
Monoisotopic Mass	989.563g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	202A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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