4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium)

C256H287N17O52S7Y4-4 — CID 158503087

IUPAC4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium)
SMILESC=C1CCC(=O)N1OC(=O)CCN1C(=O)CC(SC(C)(C)CN(CCOCCOCCOC)c2cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]C4)c2)C1=O.COCCOCCOCCN(CC(C)(C)SCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.COCCOCCOCCN(CC(C)(C)SSCCC(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.COCCOCCOCCN(CC(C)(C)SSCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C67H74N5O13S.C63H71N4O15S3.C63H71N4O12S2.C63H71N4O12S.4Y/c1-42-29-53-46(16-18-50-33-48-11-7-9-13-55(48)70(50)64(53)76)35-57(42)83-39-44-30-45(40-84-59-36-47-17-19-51-34-49-12-8-10-14-56(49)71(51)65(77)54(47)37-58(59)80-6)32-52(31-44)68(23-24-81-27-28-82-26-25-79-5)41-67(3,4)86-60-38-62(74)69(66(60)78)22-21-63(75)85-72-43(2)15-20-61(72)73;1-40-28-50-43(14-16-47-32-45-10-6-8-12-52(45)65(47)60(50)70)34-54(40)80-37-41-29-42(38-81-56-35-44-15-17-48-33-46-11-7-9-13-53(46)66(48)61(71)51(44)36-55(56)77-5)31-49(30-41)64(21-22-78-25-26-79-24-23-76-4)39-63(2,3)84-83-27-20-57(85(73,74)75)62(72)82-67-58(68)18-19-59(67)69;1-41-29-51-44(16-18-48-33-46-11-6-8-13-53(46)65(48)61(51)71)35-55(41)77-38-42-30-43(39-78-57-36-45-17-19-49-34-47-12-7-9-14-54(47)66(49)62(72)52(45)37-56(57)74-5)32-50(31-42)64(22-23-75-26-27-76-25-24-73-4)40-63(2,3)81-80-28-10-15-60(70)79-67-58(68)20-21-59(67)69;1-41-29-51-44(16-18-48-33-46-11-6-8-13-53(46)65(48)61(51)71)35-55(41)77-38-42-30-43(39-78-57-36-45-17-19-49-34-47-12-7-9-14-54(47)66(49)62(72)52(45)37-56(57)74-5)32-50(31-42)64(22-23-75-26-27-76-25-24-73-4)40-63(2,3)80-28-10-15-60(70)79-67-58(68)20-21-59(67)69;;;;/h7-14,19,29-32,35-37,50-51,60H,2,15-18,20-28,33-34,38-41H2,1,3-6H3;6-13,17,28-31,34-36,47-48,57H,14-16,18-27,32-33,37-39H2,1-5H3,(H,73,74,75);6-9,11-14,19,29-32,35-37,48-49H,10,15-18,20-28,33-34,38-40H2,1-5H3;6-9,11-14,18,29-32,35-37,48-49H,10,15-17,19-28,33-34,38-40H2,1-5H3;;;;/q4*-1;;;;/t50-,51-,60?;47-,48-,57?;2*48-,49-;;;;/m1111..../s1
InChIKeyOFBHGBLFGWCLGU-KKNWKODRSA-N
MW5014.27 g/mol
LogP37.46
Rot. Bonds103

About 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium)

4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium) (PubChem CID 158503087) has the molecular formula C256H287N17O52S7Y4-4 and a molecular weight of 5014.27 g/mol. Its IUPAC name is 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium).

Molecular Properties

Compound Name4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium)
PubChem CID158503087
Molecular FormulaC256H287N17O52S7Y4-4
Molecular Weight5014.27 g/mol
Exact Mass5010.46
IUPAC Name4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium)
SMILESC=C1CCC(=O)N1OC(=O)CCN1C(=O)CC(SC(C)(C)CN(CCOCCOCCOC)c2cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]C4)c2)C1=O.COCCOCCOCCN(CC(C)(C)SCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.COCCOCCOCCN(CC(C)(C)SSCCC(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.COCCOCCOCCN(CC(C)(C)SSCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C67H74N5O13S.C63H71N4O15S3.C63H71N4O12S2.C63H71N4O12S.4Y/c1-42-29-53-46(16-18-50-33-48-11-7-9-13-55(48)70(50)64(53)76)35-57(42)83-39-44-30-45(40-84-59-36-47-17-19-51-34-49-12-8-10-14-56(49)71(51)65(77)54(47)37-58(59)80-6)32-52(31-44)68(23-24-81-27-28-82-26-25-79-5)41-67(3,4)86-60-38-62(74)69(66(60)78)22-21-63(75)85-72-43(2)15-20-61(72)73;1-40-28-50-43(14-16-47-32-45-10-6-8-12-52(45)65(47)60(50)70)34-54(40)80-37-41-29-42(38-81-56-35-44-15-17-48-33-46-11-7-9-13-53(46)66(48)61(71)51(44)36-55(56)77-5)31-49(30-41)64(21-22-78-25-26-79-24-23-76-4)39-63(2,3)84-83-27-20-57(85(73,74)75)62(72)82-67-58(68)18-19-59(67)69;1-41-29-51-44(16-18-48-33-46-11-6-8-13-53(46)65(48)61(51)71)35-55(41)77-38-42-30-43(39-78-57-36-45-17-19-49-34-47-12-7-9-14-54(47)66(49)62(72)52(45)37-56(57)74-5)32-50(31-42)64(22-23-75-26-27-76-25-24-73-4)40-63(2,3)81-80-28-10-15-60(70)79-67-58(68)20-21-59(67)69;1-41-29-51-44(16-18-48-33-46-11-6-8-13-53(46)65(48)61(51)71)35-55(41)77-38-42-30-43(39-78-57-36-45-17-19-49-34-47-12-7-9-14-54(47)66(49)62(72)52(45)37-56(57)74-5)32-50(31-42)64(22-23-75-26-27-76-25-24-73-4)40-63(2,3)80-28-10-15-60(70)79-67-58(68)20-21-59(67)69;;;;/h7-14,19,29-32,35-37,50-51,60H,2,15-18,20-28,33-34,38-41H2,1,3-6H3;6-13,17,28-31,34-36,47-48,57H,14-16,18-27,32-33,37-39H2,1-5H3,(H,73,74,75);6-9,11-14,19,29-32,35-37,48-49H,10,15-18,20-28,33-34,38-40H2,1-5H3;6-9,11-14,18,29-32,35-37,48-49H,10,15-17,19-28,33-34,38-40H2,1-5H3;;;;/q4*-1;;;;/t50-,51-,60?;47-,48-,57?;2*48-,49-;;;;/m1111..../s1
InChIKeyOFBHGBLFGWCLGU-KKNWKODRSA-N
XLogP37.46
TPSA726.36 Ų
H-Bond Donors1
H-Bond Acceptors61
Rotatable Bonds103
Heavy Atoms336
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005014.27
LogP ≤ 537.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1061

Analyze 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium) with MolForge

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Related Compounds

4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-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]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid
CID 159359577
1-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-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]-4-oxohexane-3-sulfonic acid;1-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-4-oxohexane-3-sulfonic acid;yttrium
CID 160572886
(6aR)-3-[[3-[[(6aR)-2-methyl-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-6-id-11-one;1-[[1-[3-[[(6aR)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-6-id-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;3-[3-[1-[3-[[(6aR)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-6-id-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-methylpropanamide;4-[1-[3-[[(6aR)-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[1,2-b][2]benzazepin-6-id-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-N-methylbutanamide;methane;tetrakis(yttrium)
CID 161369768
(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-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-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-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-12-id-6-one;1-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-4-oxohexane-3-sulfonic acid;bis(yttrium)
CID 158944597
(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-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;1-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-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]-4-oxohexane-3-sulfonic acid;4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-N-methylbutanamide;1-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-4-oxohexane-3-sulfonic acid;bis(yttrium)
CID 162128377
(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;4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanyl-N-methylbutanamide;bis(yttrium)
CID 159804161
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate
CID 157212040
1-[[1-[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-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]-4-oxohexane-3-sulfonic acid
CID 162288612
methyl 1-[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-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]-4-oxohexane-3-sulfonate
CID 162271731
(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-2-methylsulfonylbutanoate
CID 66556905
(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-4-oxohexyl)disulfanyl]propyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid
CID 161203878
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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-propoxyethoxy)ethyl]anilino]butanoate
CID 159405372

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium)?
The IUPAC name of 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium) (CID 158503087) is 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium).
What is the SMILES notation for 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium)?
The canonical SMILES for 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium) is C=C1CCC(=O)N1OC(=O)CCN1C(=O)CC(SC(C)(C)CN(CCOCCOCCOC)c2cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3[CH-]C4)c2)C1=O.COCCOCCOCCN(CC(C)(C)SCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.COCCOCCOCCN(CC(C)(C)SSCCC(C(=O)ON1C(=O)CCC1=O)S(=O)(=O)O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.COCCOCCOCCN(CC(C)(C)SSCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.[Y].[Y].[Y].[Y].
What is the InChIKey of 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium)?
The InChIKey is OFBHGBLFGWCLGU-KKNWKODRSA-N. The full InChI is InChI=1S/C67H74N5O13S.C63H71N4O15S3.C63H71N4O12S2.C63H71N4O12S.4Y/c1-42-29-53-46(16-18-50-33-48-11-7-9-13-55(48)70(50)64(53)76)35-57(42)83-39-44-30-45(40-84-59-36-47-17-19-51-34-49-12-8-10-14-56(49)71(51)65(77)54(47)37-58(59)80-6)32-52(31-44)68(23-24-81-27-28-82-26-25-79-5)41-67(3,4)86-60-38-62(74)69(66(60)78)22-21-63(75)85-72-43(2)15-20-61(72)73;1-40-28-50-43(14-16-47-32-45-10-6-8-12-52(45)65(47)60(50)70)34-54(40)80-37-41-29-42(38-81-56-35-44-15-17-48-33-46-11-7-9-13-53(46)66(48)61(71)51(44)36-55(56)77-5)31-49(30-41)64(21-22-78-25-26-79-24-23-76-4)39-63(2,3)84-83-27-20-57(85(73,74)75)62(72)82-67-58(68)18-19-59(67)69;1-41-29-51-44(16-18-48-33-46-11-6-8-13-53(46)65(48)61(51)71)35-55(41)77-38-42-30-43(39-78-57-36-45-17-19-49-34-47-12-7-9-14-54(47)66(49)62(72)52(45)37-56(57)74-5)32-50(31-42)64(22-23-75-26-27-76-25-24-73-4)40-63(2,3)81-80-28-10-15-60(70)79-67-58(68)20-21-59(67)69;1-41-29-51-44(16-18-48-33-46-11-6-8-13-53(46)65(48)61(51)71)35-55(41)77-38-42-30-43(39-78-57-36-45-17-19-49-34-47-12-7-9-14-54(47)66(49)62(72)52(45)37-56(57)74-5)32-50(31-42)64(22-23-75-26-27-76-25-24-73-4)40-63(2,3)80-28-10-15-60(70)79-67-58(68)20-21-59(67)69;;;;/h7-14,19,29-32,35-37,50-51,60H,2,15-18,20-28,33-34,38-41H2,1,3-6H3;6-13,17,28-31,34-36,47-48,57H,14-16,18-27,32-33,37-39H2,1-5H3,(H,73,74,75);6-9,11-14,19,29-32,35-37,48-49H,10,15-18,20-28,33-34,38-40H2,1-5H3;6-9,11-14,18,29-32,35-37,48-49H,10,15-17,19-28,33-34,38-40H2,1-5H3;;;;/q4*-1;;;;/t50-,51-,60?;47-,48-,57?;2*48-,49-;;;;/m1111..../s1.
What are the key properties of 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium)?
4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium) has a molecular weight of 5014.27 g/mol, XLogP of 37.46, 103 rotatable bonds, 1 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]sulfanylbutanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-[3-[1-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-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]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate;tetrakis(yttrium) is sourced from PubChem (CID 158503087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).