(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium)

C306H355N29O45Y7-4 — CID 162288301

About (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium)

(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium) (PubChem CID 162288301) has the molecular formula C306H355N29O45Y7-4 and a molecular weight of 5781.71 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium).

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium)
• PubChem CID: 162288301
• Molecular Formula: C306H355N29O45Y7-4
• Molecular Weight: 5781.71 g/mol
• Exact Mass: 5777.98
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium)
• SMILES: C/C=N/CCCCCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.C/C=N/CCCCCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCNCCCCCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C62H74N6O9.C62H75N5O9.C62H73N5O9.C60H67N7O9.C60H66N6O9.7Y/c1-7-63-22-14-8-9-18-51(69)19-15-23-66(24-25-74-28-29-75-27-26-72-5)48-32-44(41-76-58-37-56-52(30-43(58)2)61(70)67-49(39-64(56)3)34-46-16-10-12-20-54(46)67)31-45(33-48)42-77-60-38-57-53(36-59(60)73-6)62(71)68-50(40-65(57)4)35-47-17-11-13-21-55(47)68;2*1-6-63-23-13-7-8-17-52(68)18-14-24-65(25-26-73-29-30-74-28-27-71-4)50-33-44(41-75-58-39-57-54(31-43(58)2)62(70)67-51(40-64(57)3)36-48-16-10-12-20-56(48)67)32-45(34-50)42-76-60-37-46-21-22-49-35-47-15-9-11-19-55(47)66(49)61(69)53(46)38-59(60)72-5;1-8-61-31-46(68)17-11-14-20-57(70)62-38(4)53(69)22-37(3)58(71)63-43-24-39(34-75-54-29-51-47(21-36(54)2)59(72)66-44(32-64(51)5)26-41-15-9-12-18-49(41)66)23-40(25-43)35-76-56-30-52-48(28-55(56)74-7)60(73)67-45(33-65(52)6)27-42-16-10-13-19-50(42)67;1-7-61-32-47(67)16-10-13-19-57(69)62-38(4)53(68)23-37(3)58(70)63-44-25-39(34-74-54-31-52-49(22-36(54)2)60(72)66-46(33-64(52)5)28-43-15-9-12-18-51(43)66)24-40(26-44)35-75-56-29-41-20-21-45-27-42-14-8-11-17-50(42)65(45)59(71)48(41)30-55(56)73-6;;;;;;;/h7,10-13,16-17,20-21,30-33,36-40,49-50H,8-9,14-15,18-19,22-29,34-35,41-42H2,1-6H3;9-12,15-16,19-20,31-34,37-39,49,51,63H,6-8,13-14,17-18,21-30,35-36,41-42H2,1-5H3;6,9-12,15-16,19-20,31-34,37-39,49,51H,7-8,13-14,17-18,21-30,35-36,41-42H2,1-5H3;9-10,12-13,15-16,18-19,21,23-25,28-30,32-33,37-38,44-45,61H,8,11,14,17,20,22,26-27,31,34-35H2,1-7H3,(H,62,70)(H,63,71);8-9,11-12,14-15,17-18,22,24-26,29-31,37-38,45-46,61H,7,10,13,16,19-21,23,27-28,32,34-35H2,1-6H3,(H,62,69)(H,63,70);;;;;;;/q-2;;;-2;;;;;;;;/b63-7+;;63-6+;;;;;;;;;/t49-,50-;2*49-,51+;37-,38+,44+,45+;37-,38+,45-,46+;;;;;;;/m01111......./s1
• InChIKey: COXPPGYXZCDKIX-IRLFQZFJSA-N
• XLogP: 46.03
• TPSA: 753.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 57
• Rotatable Bonds: 124
• Heavy Atoms: 387
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5781.71
LogP ≤ 5	46.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	57

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium)?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium) (CID 162288301) is (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium).

What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium)?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium) is C/C=N/CCCCCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.C/C=N/CCCCCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCNCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCNCCCCCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium)?

The InChIKey is COXPPGYXZCDKIX-IRLFQZFJSA-N. The full InChI is InChI=1S/C62H74N6O9.C62H75N5O9.C62H73N5O9.C60H67N7O9.C60H66N6O9.7Y/c1-7-63-22-14-8-9-18-51(69)19-15-23-66(24-25-74-28-29-75-27-26-72-5)48-32-44(41-76-58-37-56-52(30-43(58)2)61(70)67-49(39-64(56)3)34-46-16-10-12-20-54(46)67)31-45(33-48)42-77-60-38-57-53(36-59(60)73-6)62(71)68-50(40-65(57)4)35-47-17-11-13-21-55(47)68;2*1-6-63-23-13-7-8-17-52(68)18-14-24-65(25-26-73-29-30-74-28-27-71-4)50-33-44(41-75-58-39-57-54(31-43(58)2)62(70)67-51(40-64(57)3)36-48-16-10-12-20-56(48)67)32-45(34-50)42-76-60-37-46-21-22-49-35-47-15-9-11-19-55(47)66(49)61(69)53(46)38-59(60)72-5;1-8-61-31-46(68)17-11-14-20-57(70)62-38(4)53(69)22-37(3)58(71)63-43-24-39(34-75-54-29-51-47(21-36(54)2)59(72)66-44(32-64(51)5)26-41-15-9-12-18-49(41)66)23-40(25-43)35-76-56-30-52-48(28-55(56)74-7)60(73)67-45(33-65(52)6)27-42-16-10-13-19-50(42)67;1-7-61-32-47(67)16-10-13-19-57(69)62-38(4)53(68)23-37(3)58(70)63-44-25-39(34-74-54-31-52-49(22-36(54)2)60(72)66-46(33-64(52)5)28-43-15-9-12-18-51(43)66)24-40(26-44)35-75-56-29-41-20-21-45-27-42-14-8-11-17-50(42)65(45)59(71)48(41)30-55(56)73-6;;;;;;;/h7,10-13,16-17,20-21,30-33,36-40,49-50H,8-9,14-15,18-19,22-29,34-35,41-42H2,1-6H3;9-12,15-16,19-20,31-34,37-39,49,51,63H,6-8,13-14,17-18,21-30,35-36,41-42H2,1-5H3;6,9-12,15-16,19-20,31-34,37-39,49,51H,7-8,13-14,17-18,21-30,35-36,41-42H2,1-5H3;9-10,12-13,15-16,18-19,21,23-25,28-30,32-33,37-38,44-45,61H,8,11,14,17,20,22,26-27,31,34-35H2,1-7H3,(H,62,70)(H,63,71);8-9,11-12,14-15,17-18,22,24-26,29-31,37-38,45-46,61H,7,10,13,16,19-21,23,27-28,32,34-35H2,1-6H3,(H,62,69)(H,63,70);;;;;;;/q-2;;;-2;;;;;;;;/b63-7+;;63-6+;;;;;;;;;/t49-,50-;2*49-,51+;37-,38+,44+,45+;37-,38+,45-,46+;;;;;;;/m01111......./s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium)?

(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium) has a molecular weight of 5781.71 g/mol, XLogP of 46.03, 124 rotatable bonds, 7 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[9-(ethylideneamino)-4-oxononyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-6-one;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;(2R,5S)-N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-ium-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-5-[[7-(ethylamino)-6-oxoheptanoyl]amino]-2-methyl-4-oxohexanamide;heptakis(yttrium) is sourced from PubChem (CID 162288301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).