[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate

C156H177F6N15O62S2 — CID 161495920

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate (PubChem CID 161495920) has the molecular formula C156H177F6N15O62S2 and a molecular weight of 3432.30 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate
• PubChem CID: 161495920
• Molecular Formula: C156H177F6N15O62S2
• Molecular Weight: 3432.30 g/mol
• Exact Mass: 3430.05
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate
• SMILES: CC[C@@]1(OC(=O)CNC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CNC(=O)[C@@H](CSCC2O[C@@H]3O[C@@H]4C(CO)O[C@@H](C[C@@H]5C(CO)O[C@@H](O[C@@H]6C(CSC[C@@H](NC)C(=O)NCC(=O)O[C@]7(CC)C(=O)OCc8c7cc7n(c8=O)Cc8cc9ccccc9nc8-7)O[C@@H](O[C@H]7CC(O)[C@H](OC7CO)O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]2[C@H](O)C3O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)CC(=O)CCOCCOCCC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.O
• InChI: InChI=1S/C104H133N7O47S2.C28H24F3N5O8.C24H18F3N3O6.H2O/c1-5-103(53-25-58-72-46(21-44-11-7-9-13-55(44)108-72)30-110(58)93(136)51(53)37-142-101(103)138)157-70(120)28-106-91(134)48(23-49(118)16-18-141-20-19-140-17-15-43(3)117)39-159-41-68-89-80(128)85(133)100(151-68)153-86-65(34-114)144-62(75(123)76(86)124)24-50-63(32-112)146-97(81(129)74(50)122)155-90-69(42-160-40-57(105-4)92(135)107-29-71(121)158-104(6-2)54-26-59-73-47(22-45-12-8-10-14-56(45)109-73)31-111(59)94(137)52(54)38-143-102(104)139)150-96(82(130)79(90)127)145-61-27-60(119)95(147-64(61)33-113)152-87-66(35-115)148-98(83(131)77(87)125)154-88-67(36-116)149-99(156-89)84(132)78(88)126;1-2-27(44-22(39)11-33-20(37)9-32-21(38)10-34-25(41)28(29,30)31)17-8-19-23-15(7-14-5-3-4-6-18(14)35-23)12-36(19)24(40)16(17)13-43-26(27)42;1-2-23(36-18(31)9-28-21(33)24(25,26)27)15-8-17-19-13(7-12-5-3-4-6-16(12)29-19)10-30(17)20(32)14(15)11-35-22(23)34;/h7-14,21-22,25-26,48,50,57,60-69,74-90,95-100,105,112-116,119,122-133H,5-6,15-20,23-24,27-42H2,1-4H3,(H,106,134)(H,107,135);3-8H,2,9-13H2,1H3,(H,32,38)(H,33,37)(H,34,41);3-8H,2,9-11H2,1H3,(H,28,33);1H2/t48-,50-,57-,60?,61+,62+,63?,64?,65?,66?,67?,68?,69?,74+,75?,76-,77-,78-,79-,80-,81?,82?,83?,84?,85?,86-,87-,88-,89-,90-,95-,96-,97+,98+,99+,100-,103+,104+;27-;23-;/m100./s1
• InChIKey: ASHMSTAXEBUMJS-DGBBSXSBSA-N
• XLogP: -5.94
• TPSA: 1104.82 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 72
• Rotatable Bonds: 47
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3432.30
LogP ≤ 5	-5.94
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	72

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate (CID 161495920) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate is CC[C@@]1(OC(=O)CNC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CNC(=O)[C@@H](CSCC2O[C@@H]3O[C@@H]4C(CO)O[C@@H](C[C@@H]5C(CO)O[C@@H](O[C@@H]6C(CSC[C@@H](NC)C(=O)NCC(=O)O[C@]7(CC)C(=O)OCc8c7cc7n(c8=O)Cc8cc9ccccc9nc8-7)O[C@@H](O[C@H]7CC(O)[C@H](OC7CO)O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]2[C@H](O)C3O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)CC(=O)CCOCCOCCC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.O.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate?

The InChIKey is ASHMSTAXEBUMJS-DGBBSXSBSA-N. The full InChI is InChI=1S/C104H133N7O47S2.C28H24F3N5O8.C24H18F3N3O6.H2O/c1-5-103(53-25-58-72-46(21-44-11-7-9-13-55(44)108-72)30-110(58)93(136)51(53)37-142-101(103)138)157-70(120)28-106-91(134)48(23-49(118)16-18-141-20-19-140-17-15-43(3)117)39-159-41-68-89-80(128)85(133)100(151-68)153-86-65(34-114)144-62(75(123)76(86)124)24-50-63(32-112)146-97(81(129)74(50)122)155-90-69(42-160-40-57(105-4)92(135)107-29-71(121)158-104(6-2)54-26-59-73-47(22-45-12-8-10-14-56(45)109-73)31-111(59)94(137)52(54)38-143-102(104)139)150-96(82(130)79(90)127)145-61-27-60(119)95(147-64(61)33-113)152-87-66(35-115)148-98(83(131)77(87)125)154-88-67(36-116)149-99(156-89)84(132)78(88)126;1-2-27(44-22(39)11-33-20(37)9-32-21(38)10-34-25(41)28(29,30)31)17-8-19-23-15(7-14-5-3-4-6-18(14)35-23)12-36(19)24(40)16(17)13-43-26(27)42;1-2-23(36-18(31)9-28-21(33)24(25,26)27)15-8-17-19-13(7-12-5-3-4-6-16(12)29-19)10-30(17)20(32)14(15)11-35-22(23)34;/h7-14,21-22,25-26,48,50,57,60-69,74-90,95-100,105,112-116,119,122-133H,5-6,15-20,23-24,27-42H2,1-4H3,(H,106,134)(H,107,135);3-8H,2,9-13H2,1H3,(H,32,38)(H,33,37)(H,34,41);3-8H,2,9-11H2,1H3,(H,28,33);1H2/t48-,50-,57-,60?,61+,62+,63?,64?,65?,66?,67?,68?,69?,74+,75?,76-,77-,78-,79-,80-,81?,82?,83?,84?,85?,86-,87-,88-,89-,90-,95-,96-,97+,98+,99+,100-,103+,104+;27-;23-;/m100./s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate?

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate has a molecular weight of 3432.30 g/mol, XLogP of -5.94, 47 rotatable bonds, 25 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28S,31S,33S,36R,38S,40R,44R,46R,48R)-25-[[(2S)-3-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,43,44,45,46,47,48,49-tridecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2,2,2-trifluoroacetyl)amino]acetate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydrate is sourced from PubChem (CID 161495920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).