(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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium)

C246H306N20O39S12W4Y6-6 — CID 162288404

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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium) (PubChem CID 162288404) has the molecular formula C246H306N20O39S12W4Y6-6 and a molecular weight of 5820.86 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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium)
• PubChem CID: 162288404
• Molecular Formula: C246H306N20O39S12W4Y6-6
• Molecular Weight: 5820.86 g/mol
• Exact Mass: 5817.16
• 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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium)
• SMILES: CC=NOCC(=O)CC(CSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)C(=O)OC.CC=NOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.S.S.S.S.[W].[W].[W].[W].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C64H76N5O12S2.C61H75N5O9S2.C61H75N4O9S2.C60H72N6O9S2.4H2S.4W.6Y/c1-9-65-81-39-52(70)32-48(63(73)76-8)40-82-83-64(3,4)41-67(20-21-77-24-25-78-23-22-74-6)50-28-43(37-79-58-33-45-18-19-49-30-46-14-10-12-16-55(46)68(49)61(71)53(45)26-42(58)2)27-44(29-50)38-80-60-35-57-54(34-59(60)75-7)62(72)69-51(36-66(57)5)31-47-15-11-13-17-56(47)69;1-9-20-71-21-14-27-76-77-61(3,4)41-64(19-22-72-25-26-73-24-23-69-7)47-30-43(39-74-56-35-54-50(28-42(56)2)59(67)65-48(37-62(54)5)32-45-15-10-12-17-52(45)65)29-44(31-47)40-75-58-36-55-51(34-57(58)70-8)60(68)66-49(38-63(55)6)33-46-16-11-13-18-53(46)66;1-8-21-70-22-13-28-75-76-61(3,4)41-63(20-23-71-26-27-72-25-24-68-6)49-31-43(39-73-56-35-45-18-19-48-33-46-14-9-11-16-53(46)64(48)59(66)51(45)29-42(56)2)30-44(32-49)40-74-58-37-55-52(36-57(58)69-7)60(67)65-50(38-62(55)5)34-47-15-10-12-17-54(47)65;1-9-61-75-20-14-26-76-77-60(3,4)40-64(19-21-71-24-25-72-23-22-69-7)46-29-42(38-73-55-34-53-49(27-41(55)2)58(67)65-47(36-62(53)5)31-44-15-10-12-17-51(44)65)28-43(30-46)39-74-57-35-54-50(33-56(57)70-8)59(68)66-48(37-63(54)6)32-45-16-11-13-18-52(45)66;;;;;;;;;;;;;;/h9-17,26-29,33-36,48-49,51H,18-25,30-32,37-41H2,1-8H3;10-13,15-18,28-31,34-38,48-49H,9,14,19-27,32-33,39-41H2,1-8H3;9-12,14-17,29-32,35-38,48,50H,8,13,18-28,33-34,39-41H2,1-7H3;9-13,15-18,27-30,33-37,47-48H,14,19-26,31-32,38-40H2,1-8H3;4*1H2;;;;;;;;;;/q-1;-2;-1;-2;;;;;;;;;;;;;;/t48?,49-,51+;48-,49-;48-,50+;47-,48-;;;;;;;;;;;;;;/m1010............../s1
• InChIKey: WRMWEFHFLRZOAW-ZRNCKYKKSA-N
• XLogP: 43.61
• TPSA: 521.41 Ų
• H-Bond Acceptors: 59
• Rotatable Bonds: 109
• Heavy Atoms: 327
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5820.86
LogP ≤ 5	43.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	59

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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium) (CID 162288404) 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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium) is CC=NOCC(=O)CC(CSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1)C(=O)OC.CC=NOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.CCCOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]N3C)c1.S.S.S.S.[W].[W].[W].[W].[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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium)?

The InChIKey is WRMWEFHFLRZOAW-ZRNCKYKKSA-N. The full InChI is InChI=1S/C64H76N5O12S2.C61H75N5O9S2.C61H75N4O9S2.C60H72N6O9S2.4H2S.4W.6Y/c1-9-65-81-39-52(70)32-48(63(73)76-8)40-82-83-64(3,4)41-67(20-21-77-24-25-78-23-22-74-6)50-28-43(37-79-58-33-45-18-19-49-30-46-14-10-12-16-55(46)68(49)61(71)53(45)26-42(58)2)27-44(29-50)38-80-60-35-57-54(34-59(60)75-7)62(72)69-51(36-66(57)5)31-47-15-11-13-17-56(47)69;1-9-20-71-21-14-27-76-77-61(3,4)41-64(19-22-72-25-26-73-24-23-69-7)47-30-43(39-74-56-35-54-50(28-42(56)2)59(67)65-48(37-62(54)5)32-45-15-10-12-17-52(45)65)29-44(31-47)40-75-58-36-55-51(34-57(58)70-8)60(68)66-49(38-63(55)6)33-46-16-11-13-18-53(46)66;1-8-21-70-22-13-28-75-76-61(3,4)41-63(20-23-71-26-27-72-25-24-68-6)49-31-43(39-73-56-35-45-18-19-48-33-46-14-9-11-16-53(46)64(48)59(66)51(45)29-42(56)2)30-44(32-49)40-74-58-37-55-52(36-57(58)69-7)60(67)65-50(38-62(55)5)34-47-15-10-12-17-54(47)65;1-9-61-75-20-14-26-76-77-60(3,4)40-64(19-21-71-24-25-72-23-22-69-7)46-29-42(38-73-55-34-53-49(27-41(55)2)58(67)65-47(36-62(53)5)31-44-15-10-12-17-51(44)65)28-43(30-46)39-74-57-35-54-50(33-56(57)70-8)59(68)66-48(37-63(54)6)32-45-16-11-13-18-52(45)66;;;;;;;;;;;;;;/h9-17,26-29,33-36,48-49,51H,18-25,30-32,37-41H2,1-8H3;10-13,15-18,28-31,34-38,48-49H,9,14,19-27,32-33,39-41H2,1-8H3;9-12,14-17,29-32,35-38,48,50H,8,13,18-28,33-34,39-41H2,1-7H3;9-13,15-18,27-30,33-37,47-48H,14,19-26,31-32,38-40H2,1-8H3;4*1H2;;;;;;;;;;/q-1;-2;-1;-2;;;;;;;;;;;;;;/t48?,49-,51+;48-,49-;48-,50+;47-,48-;;;;;;;;;;;;;;/m1010............../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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium) has a molecular weight of 5820.86 g/mol, XLogP of 43.61, 109 rotatable bonds, 0 hydrogen bond donors, and 59 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-[[2-[3-(ethylideneamino)oxypropyldisulfanyl]-2-methylpropyl]-[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-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(3-propoxypropyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;methyl 2-[[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;sulfane;tungsten;hexakis(yttrium) is sourced from PubChem (CID 162288404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).