(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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium)

C315H380N24O54S10Y7-6 — CID 162288403

IUPAC(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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium)
SMILESCC=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=NOCC(=O)CC(CSSC(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)C(=O)OC.CCCOCC(=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.CCCOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)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.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C65H79N4O12S2.C64H76N6O12S2.C64H76N5O12S2.C61H75N5O9S2.C61H74N4O9S2.7Y/c1-9-21-79-40-53(70)33-49(64(73)76-8)41-82-83-65(3,4)42-67(20-22-77-25-26-78-24-23-74-6)51-29-44(38-80-59-34-46-18-19-50-31-47-14-10-12-16-56(47)68(50)62(71)54(46)27-43(59)2)28-45(30-51)39-81-61-36-58-55(35-60(61)75-7)63(72)69-52(37-66(58)5)32-48-15-11-13-17-57(48)69;1-10-65-82-39-51(71)31-47(63(74)77-9)40-83-84-64(3,4)41-68(19-20-78-23-24-79-22-21-75-7)48-27-43(37-80-58-33-56-52(25-42(58)2)61(72)69-49(35-66(56)5)29-45-15-11-13-17-54(45)69)26-44(28-48)38-81-60-34-57-53(32-59(60)76-8)62(73)70-50(36-67(57)6)30-46-16-12-14-18-55(46)70;1-9-65-81-39-52(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;;;;;;;/h10-17,27-30,34-37,49-50,52H,9,18-26,31-33,38-42H2,1-8H3;10-18,25-28,32-36,47,49-50H,19-24,29-31,37-41H2,1-9H3;9-17,26-29,33-36,48-49,51H,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;9-12,14-17,29-32,35-37,48,50H,8,13,18-28,33-34,39-41H2,1-7H3;;;;;;;/q-1;-2;-1;-2;;;;;;;;/t49?,50-,52+;47?,49-,50-;48?,49-,51+;48-,49-;48-,50+;;;;;;;/m10101......./s1
InChIKeyZKSYZBFFJYCUHF-WUUQTFSLSA-N
MW6309.63 g/mol
LogP52.83
Rot. Bonds142

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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium) (PubChem CID 162288403) has the molecular formula C315H380N24O54S10Y7-6 and a molecular weight of 6309.63 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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium)
PubChem CID162288403
Molecular FormulaC315H380N24O54S10Y7-6
Molecular Weight6309.63 g/mol
Exact Mass6304.84
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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium)
SMILESCC=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=NOCC(=O)CC(CSSC(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)C(=O)OC.CCCOCC(=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.CCCOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)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.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C65H79N4O12S2.C64H76N6O12S2.C64H76N5O12S2.C61H75N5O9S2.C61H74N4O9S2.7Y/c1-9-21-79-40-53(70)33-49(64(73)76-8)41-82-83-65(3,4)42-67(20-22-77-25-26-78-24-23-74-6)51-29-44(38-80-59-34-46-18-19-50-31-47-14-10-12-16-56(47)68(50)62(71)54(46)27-43(59)2)28-45(30-51)39-81-61-36-58-55(35-60(61)75-7)63(72)69-52(37-66(58)5)32-48-15-11-13-17-57(48)69;1-10-65-82-39-51(71)31-47(63(74)77-9)40-83-84-64(3,4)41-68(19-20-78-23-24-79-22-21-75-7)48-27-43(37-80-58-33-56-52(25-42(58)2)61(72)69-49(35-66(56)5)29-45-15-11-13-17-54(45)69)26-44(28-48)38-81-60-34-57-53(32-59(60)76-8)62(73)70-50(36-67(57)6)30-46-16-12-14-18-55(46)70;1-9-65-81-39-52(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;;;;;;;/h10-17,27-30,34-37,49-50,52H,9,18-26,31-33,38-42H2,1-8H3;10-18,25-28,32-36,47,49-50H,19-24,29-31,37-41H2,1-9H3;9-17,26-29,33-36,48-49,51H,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;9-12,14-17,29-32,35-37,48,50H,8,13,18-28,33-34,39-41H2,1-7H3;;;;;;;/q-1;-2;-1;-2;;;;;;;;/t49?,50-,52+;47?,49-,50-;48?,49-,51+;48-,49-;48-,50+;;;;;;;/m10101......./s1
InChIKeyZKSYZBFFJYCUHF-WUUQTFSLSA-N
XLogP52.83
TPSA719.63 Ų
H-Bond Donors
H-Bond Acceptors77
Rotatable Bonds142
Heavy Atoms410
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006309.63
LogP ≤ 552.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1077

Analyze (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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium) with MolForge

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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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium) (CID 162288403) 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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(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=NOCC(=O)CC(CSSC(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)C(=O)OC.CCCOCC(=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.CCCOCCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[C-]=[N+]3C)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.[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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium)?
The InChIKey is ZKSYZBFFJYCUHF-WUUQTFSLSA-N. The full InChI is InChI=1S/C65H79N4O12S2.C64H76N6O12S2.C64H76N5O12S2.C61H75N5O9S2.C61H74N4O9S2.7Y/c1-9-21-79-40-53(70)33-49(64(73)76-8)41-82-83-65(3,4)42-67(20-22-77-25-26-78-24-23-74-6)51-29-44(38-80-59-34-46-18-19-50-31-47-14-10-12-16-56(47)68(50)62(71)54(46)27-43(59)2)28-45(30-51)39-81-61-36-58-55(35-60(61)75-7)63(72)69-52(37-66(58)5)32-48-15-11-13-17-57(48)69;1-10-65-82-39-51(71)31-47(63(74)77-9)40-83-84-64(3,4)41-68(19-20-78-23-24-79-22-21-75-7)48-27-43(37-80-58-33-56-52(25-42(58)2)61(72)69-49(35-66(56)5)29-45-15-11-13-17-54(45)69)26-44(28-48)38-81-60-34-57-53(32-59(60)76-8)62(73)70-50(36-67(57)6)30-46-16-12-14-18-55(46)70;1-9-65-81-39-52(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;;;;;;;/h10-17,27-30,34-37,49-50,52H,9,18-26,31-33,38-42H2,1-8H3;10-18,25-28,32-36,47,49-50H,19-24,29-31,37-41H2,1-9H3;9-17,26-29,33-36,48-49,51H,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;9-12,14-17,29-32,35-37,48,50H,8,13,18-28,33-34,39-41H2,1-7H3;;;;;;;/q-1;-2;-1;-2;;;;;;;;/t49?,50-,52+;47?,49-,50-;48?,49-,51+;48-,49-;48-,50+;;;;;;;/m10101......./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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium) has a molecular weight of 6309.63 g/mol, XLogP of 52.83, 142 rotatable bonds, 0 hydrogen bond donors, and 77 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-[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-11-ium-12-id-6-one;methyl 2-[[[1-[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]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]methyl]-5-(ethylideneamino)oxy-4-oxopentanoate;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;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]-4-oxo-5-propoxypentanoate;heptakis(yttrium) is sourced from PubChem (CID 162288403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).