(12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium)

C268H294N19O42Y3-3 — CID 158024602

About (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium)

(12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium) (PubChem CID 158024602) has the molecular formula C268H294N19O42Y3-3 and a molecular weight of 4720.11 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium).

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium)
• PubChem CID: 158024602
• Molecular Formula: C268H294N19O42Y3-3
• Molecular Weight: 4720.11 g/mol
• Exact Mass: 4716.86
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium)
• SMILES: CCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1.CCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.CCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1.CNC(=O)/C=C(\COc1cc2c(cc1C)C(=O)N1c3ccccc3C[C@H]1CC2)COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1[CH-]C2.[Y].[Y].[Y]
• InChI: InChI=1S/C57H65N4O9.C57H64N3O9.C56H63N5O9.C56H62N4O9.C42H40N3O6.3Y/c1-6-47(62)14-11-19-59(20-21-67-24-25-68-23-22-65-4)45-28-39(36-69-53-32-41-17-18-44-30-42-12-7-9-15-50(42)60(44)56(63)48(41)26-38(53)2)27-40(29-45)37-70-55-34-52-49(33-54(55)66-5)57(64)61-46(35-58(52)3)31-43-13-8-10-16-51(43)61;1-5-48(61)13-10-20-58(21-22-66-25-26-67-24-23-64-3)47-29-39(36-68-53-33-41-16-18-45-31-43-11-6-8-14-51(43)59(45)56(62)49(41)27-38(53)2)28-40(30-47)37-69-55-34-42-17-19-46-32-44-12-7-9-15-52(44)60(46)57(63)50(42)35-54(55)65-4;1-6-45(62)14-11-17-59(18-19-67-22-23-68-21-20-65-4)42-26-38(35-69-52-31-48-46(24-37(52)2)55(63)60-43(33-57-48)28-40-12-7-9-15-49(40)60)25-39(27-42)36-70-54-32-51-47(30-53(54)66-5)56(64)61-44(34-58(51)3)29-41-13-8-10-16-50(41)61;1-5-46(61)13-10-18-58(19-20-66-23-24-67-22-21-64-3)44-27-38(35-68-52-31-40-16-17-43-29-41-11-6-8-14-50(41)59(43)55(62)47(40)25-37(52)2)26-39(28-44)36-69-54-33-49-48(32-53(54)65-4)56(63)60-45(34-57-49)30-42-12-7-9-15-51(42)60;1-25-16-33-27(12-14-31-18-29-8-4-6-10-35(29)44(31)41(33)47)20-37(25)50-23-26(17-40(46)43-2)24-51-39-21-28-13-15-32-19-30-9-5-7-11-36(30)45(32)42(48)34(28)22-38(39)49-3;;;/h7-10,12-13,15-16,18,26-29,32-34,44,46H,6,11,14,17,19-25,30-31,35-37H2,1-5H3;6-9,11-12,14-15,19,27-30,33-35,45-46H,5,10,13,16-18,20-26,31-32,36-37H2,1-4H3;7-10,12-13,15-16,24-27,30-33,43-44H,6,11,14,17-23,28-29,34-36H2,1-5H3;6-9,11-12,14-15,25-28,31-34,43,45H,5,10,13,16-24,29-30,35-36H2,1-4H3;4-11,15-17,20-22,31-32H,12-14,18-19,23-24H2,1-3H3,(H,43,46);;;/q2*-1;;;-1;;;/b;;;;26-17+;;;/t44-,46+;45-,46-;43-,44-;43-,45+;31-,32-;;;/m11011.../s1
• InChIKey: YGQHIFBGJLSJDU-MABRFROSSA-N
• XLogP: 41.92
• TPSA: 593.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 50
• Rotatable Bonds: 96
• Heavy Atoms: 332
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4720.11
LogP ≤ 5	41.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium)?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium) (CID 158024602) is (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium).

What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium)?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium) is CCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1.CCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.CCC(=O)CCCN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1.CNC(=O)/C=C(\COc1cc2c(cc1C)C(=O)N1c3ccccc3C[C@H]1CC2)COc1cc2c(cc1OC)C(=O)N1c3ccccc3C[C@H]1[CH-]C2.[Y].[Y].[Y].

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium)?

The InChIKey is YGQHIFBGJLSJDU-MABRFROSSA-N. The full InChI is InChI=1S/C57H65N4O9.C57H64N3O9.C56H63N5O9.C56H62N4O9.C42H40N3O6.3Y/c1-6-47(62)14-11-19-59(20-21-67-24-25-68-23-22-65-4)45-28-39(36-69-53-32-41-17-18-44-30-42-12-7-9-15-50(42)60(44)56(63)48(41)26-38(53)2)27-40(29-45)37-70-55-34-52-49(33-54(55)66-5)57(64)61-46(35-58(52)3)31-43-13-8-10-16-51(43)61;1-5-48(61)13-10-20-58(21-22-66-25-26-67-24-23-64-3)47-29-39(36-68-53-33-41-16-18-45-31-43-11-6-8-14-51(43)59(45)56(62)49(41)27-38(53)2)28-40(30-47)37-69-55-34-42-17-19-46-32-44-12-7-9-15-52(44)60(46)57(63)50(42)35-54(55)65-4;1-6-45(62)14-11-17-59(18-19-67-22-23-68-21-20-65-4)42-26-38(35-69-52-31-48-46(24-37(52)2)55(63)60-43(33-57-48)28-40-12-7-9-15-49(40)60)25-39(27-42)36-70-54-32-51-47(30-53(54)66-5)56(64)61-44(34-58(51)3)29-41-13-8-10-16-50(41)61;1-5-46(61)13-10-18-58(19-20-66-23-24-67-22-21-64-3)44-27-38(35-68-52-31-40-16-17-43-29-41-11-6-8-14-50(41)59(43)55(62)47(40)25-37(52)2)26-39(28-44)36-69-54-33-49-48(32-53(54)65-4)56(63)60-45(34-57-49)30-42-12-7-9-15-51(42)60;1-25-16-33-27(12-14-31-18-29-8-4-6-10-35(29)44(31)41(33)47)20-37(25)50-23-26(17-40(46)43-2)24-51-39-21-28-13-15-32-19-30-9-5-7-11-36(30)45(32)42(48)34(28)22-38(39)49-3;;;/h7-10,12-13,15-16,18,26-29,32-34,44,46H,6,11,14,17,19-25,30-31,35-37H2,1-5H3;6-9,11-12,14-15,19,27-30,33-35,45-46H,5,10,13,16-18,20-26,31-32,36-37H2,1-4H3;7-10,12-13,15-16,24-27,30-33,43-44H,6,11,14,17-23,28-29,34-36H2,1-5H3;6-9,11-12,14-15,25-28,31-34,43,45H,5,10,13,16-24,29-30,35-36H2,1-4H3;4-11,15-17,20-22,31-32H,12-14,18-19,23-24H2,1-3H3,(H,43,46);;;/q2*-1;;;-1;;;/b;;;;26-17+;;;/t44-,46+;45-,46-;43-,44-;43-,45+;31-,32-;;;/m11011.../s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium)?

(12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium) has a molecular weight of 4720.11 g/mol, XLogP of 41.92, 96 rotatable bonds, 1 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium) is sourced from PubChem (CID 158024602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).