AG0035MN

109581-93-3 | Tacrolimus monohydrate

AG0035MN

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CAS Number	109581-93-3
Catalog Number	AG0035MN(AGN-PC-0OZN5N)
Chemical Name	Tacrolimus monohydrate
IUPAC Name	(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate
InChI	InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1
InChI Key	NWJQLQGQZSIBAF-MLAUYUEBSA-N
MDL Number	MFCD00869853
Molecular Formula	C44H71NO13
Molecular Weight	822.0334
SMILES	O(C)[C@@H]1[C@@]2(O[C@](O)([C@H](C)C1)C(=O)C(=O)N3[C@](C(=O)O[C@H](C(=C[C@H]4C[C@@H](OC)[C@H](O)CC4)C)[C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)/C=C(C)/C[C@H](C)C[C@@H]2OC)(CCCC3)[H])[H].O
UNII	WM0HAQ4WNM
Synonyms	Anhydrous Tacrolimus, Anhydrous, Tacrolimus, FK 506, FK-506, FK506, FR 900506, FR-900506, FR900506, Prograf, Prograft, Tacrolimus, Tacrolimus Anhydrous, Tacrolimus, Anhydrous, Tacrolimus hydrate, 109581-93-3, TACROLIMUS MONOHYDRATE, Prograf, Tsukubaenolide hydrate, Tacrolimus (monohydrate), UNII-WM0HAQ4WNM, Tacrolimus monohydrate; FK506, Astagraf XL, LCP-Tacro, WM0HAQ4WNM, Prograf (TN), (-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-Dihydroxy- 3-{(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}- 14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-15,19-epoxy- 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro- 3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1), FK 506, FR900506, Tacrolimus [USAN:INN:BAN], Protopic (TN), Tacrolimus (USAN/INN), Tacrolimus (FK-506), Tacrolimus hydrate (JP17), SCHEMBL317005, CHEMBL3989887, CHEBI:61057, AOB1673, NWJQLQGQZSIBAF-MLAUYUEBSA-N, C44H71NO13, (-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-allyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-((E)-2-((1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylvinyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone)monohydrate, EX-A2657, HY-13756A, AKOS015994743, CS-3076, KS-1245, RL00410, AN-33630, BC677061, FK-506 monohydrate, >=98% (HPLC), AB0030445, X2641, D00107, EN300-220769, 140497-EP2277565A2, 140497-EP2277566A2, 140497-EP2277567A1, 140497-EP2277568A2, 140497-EP2277569A2, 140497-EP2277570A2, 140497-EP2292280A1, Q-101412, Tacrolimus, United States Pharmacopeia (USP) Reference Standard, Tacrolimus, Pharmaceutical Secondary Standard; Certified Reference Material, Tacrolimus for system suitability, European Pharmacopoeia (EP) Reference Standard, tacrolimus, Protopic, FK-506 monohydrate, Tacrolimus [USAN], Fk-506, C44H69NO12.H2O, MFCD11045918, CB12048, CID5282315, FR 900506, C44-H69-N-O12.H2-O, FR-900506, Tacrolimus monohydrate, 98% - 100MG 100mg, 104987-11-3, 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-(2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-, monohydrate, (3S-(3R*,(E(1S*,3S*,4S*)),4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*))-,

Complexity	1480
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	14
Defined Bond Stereocenter Count	2
Exact Mass	821.493g/mol
Formal Charge	0
Heavy Atom Count	58
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	822.046g/mol
Monoisotopic Mass	821.493g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	179A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301
Packing Group	Ⅲ
Precautionary statements	P301+P310
UN Code	UN 2811

Certificate of Analysis

Lot Number