(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)

C241H283N15O42S10Y2-2 — CID 162128377

IUPAC(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)
SMILESCCC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1)S(=O)(=O)O.CCC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1)S(=O)(=O)O.CCC(=O)CCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CNC(=O)CCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.[Y].[Y]
InChIInChI=1S/C61H72N3O12S3.C60H70N4O12S3.C60H71N4O9S2.C60H70N4O9S2.2Y/c1-7-54(65)58(79(68,69)70)20-27-77-78-61(3,4)39-62(21-22-73-25-26-74-24-23-71-5)49-30-41(37-75-55-34-43-16-18-47-32-45-12-8-10-14-52(45)63(47)59(66)50(43)28-40(55)2)29-42(31-49)38-76-57-35-44-17-19-48-33-46-13-9-11-15-53(46)64(48)60(67)51(44)36-56(57)72-6;1-7-53(65)57(79(68,69)70)18-25-77-78-60(3,4)38-62(19-20-73-23-24-74-22-21-71-5)46-28-40(36-75-54-32-42-16-17-45-30-43-12-8-10-14-51(43)63(45)58(66)48(42)26-39(54)2)27-41(29-46)37-76-56-34-50-49(33-55(56)72-6)59(67)64-47(35-61-50)31-44-13-9-11-15-52(44)64;1-40-28-50-43(17-19-47-32-45-12-7-9-14-52(45)63(47)58(50)66)34-54(40)72-37-41-29-42(38-73-56-35-44-18-20-48-33-46-13-8-10-15-53(46)64(48)59(67)51(44)36-55(56)69-6)31-49(30-41)62(21-22-70-25-26-71-24-23-68-5)39-60(2,3)75-74-27-11-16-57(65)61-4;1-7-49(65)15-12-26-74-75-60(3,4)39-62(20-21-70-24-25-71-23-22-68-5)47-29-41(37-72-55-33-43-18-19-46-31-44-13-8-10-16-53(44)63(46)58(66)50(43)27-40(55)2)28-42(30-47)38-73-57-35-52-51(34-56(57)69-6)59(67)64-48(36-61-52)32-45-14-9-11-17-54(45)64;;/h8-15,19,28-31,34-36,47-48,58H,7,16-18,20-27,32-33,37-39H2,1-6H3,(H,68,69,70);8-15,26-29,32-35,45,47,57H,7,16-25,30-31,36-38H2,1-6H3,(H,68,69,70);7-10,12-15,20,28-31,34-36,47-48H,11,16-19,21-27,32-33,37-39H2,1-6H3,(H,61,65);8-11,13-14,16-17,27-30,33-36,46,48H,7,12,15,18-26,31-32,37-39H2,1-6H3;;/q-1;;-1;;;/t47-,48-,58?;45-,47+,57?;47-,48-;46-,48+;;/m1111../s1
InChIKeyOMAIOUAMOKZWFD-TYXIMSQBSA-N
MW4560.46 g/mol
LogP42.07
Rot. Bonds105

About (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)

(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) (PubChem CID 162128377) has the molecular formula C241H283N15O42S10Y2-2 and a molecular weight of 4560.46 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID162128377
Molecular FormulaC241H283N15O42S10Y2-2
Molecular Weight4560.46 g/mol
Exact Mass4556.58
IUPAC Name(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)
SMILESCCC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1)S(=O)(=O)O.CCC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1)S(=O)(=O)O.CCC(=O)CCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CNC(=O)CCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.[Y].[Y]
InChIInChI=1S/C61H72N3O12S3.C60H70N4O12S3.C60H71N4O9S2.C60H70N4O9S2.2Y/c1-7-54(65)58(79(68,69)70)20-27-77-78-61(3,4)39-62(21-22-73-25-26-74-24-23-71-5)49-30-41(37-75-55-34-43-16-18-47-32-45-12-8-10-14-52(45)63(47)59(66)50(43)28-40(55)2)29-42(31-49)38-76-57-35-44-17-19-48-33-46-13-9-11-15-53(46)64(48)60(67)51(44)36-56(57)72-6;1-7-53(65)57(79(68,69)70)18-25-77-78-60(3,4)38-62(19-20-73-23-24-74-22-21-71-5)46-28-40(36-75-54-32-42-16-17-45-30-43-12-8-10-14-51(43)63(45)58(66)48(42)26-39(54)2)27-41(29-46)37-76-56-34-50-49(33-55(56)72-6)59(67)64-47(35-61-50)31-44-13-9-11-15-52(44)64;1-40-28-50-43(17-19-47-32-45-12-7-9-14-52(45)63(47)58(50)66)34-54(40)72-37-41-29-42(38-73-56-35-44-18-20-48-33-46-13-8-10-15-53(46)64(48)59(67)51(44)36-55(56)69-6)31-49(30-41)62(21-22-70-25-26-71-24-23-68-5)39-60(2,3)75-74-27-11-16-57(65)61-4;1-7-49(65)15-12-26-74-75-60(3,4)39-62(20-21-70-24-25-71-23-22-68-5)47-29-41(37-72-55-33-43-18-19-46-31-44-13-8-10-16-53(44)63(46)58(66)50(43)27-40(55)2)28-42(30-47)38-73-57-35-52-51(34-56(57)69-6)59(67)64-48(36-61-52)32-45-14-9-11-17-54(45)64;;/h8-15,19,28-31,34-36,47-48,58H,7,16-18,20-27,32-33,37-39H2,1-6H3,(H,68,69,70);8-15,26-29,32-35,45,47,57H,7,16-25,30-31,36-38H2,1-6H3,(H,68,69,70);7-10,12-15,20,28-31,34-36,47-48H,11,16-19,21-27,32-33,37-39H2,1-6H3,(H,61,65);8-11,13-14,16-17,27-30,33-36,46,48H,7,12,15,18-26,31-32,37-39H2,1-6H3;;/q-1;;-1;;;/t47-,48-,58?;45-,47+,57?;47-,48-;46-,48+;;/m1111../s1
InChIKeyOMAIOUAMOKZWFD-TYXIMSQBSA-N
XLogP42.07
TPSA610.73 Ų
H-Bond Donors3
H-Bond Acceptors54
Rotatable Bonds105
Heavy Atoms310
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004560.46
LogP ≤ 542.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1054

Analyze (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) with MolForge

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Related Compounds

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
(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
(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
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
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-propoxyethoxy)ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-N-(2,5-dioxopyrrol-1-yl)butanamide
CID 159138902
(12aS)-9-[[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aR)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(4-oxohexyl)amino]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-6-one;(E)-3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-id-9-yl]oxymethyl]-4-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]-N-methylbut-2-enamide;tris(yttrium)
CID 158024602
N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[9-(ethylamino)-4-oxononyl]disulfanyl]-4-methylpentanamide;N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-[[9-(ethylideneamino)-4-oxononyl]disulfanyl]-4-methylpentanamide;5-[[5-[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]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(ethylamino)-2-oxopentane-3-sulfonic acid;5-[[5-[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]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(ethylideneamino)-2-oxopentane-3-sulfonic acid;bis(yttrium)
CID 158810086
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-propoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid;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-9-yl]oxymethyl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-1-oxobutane-2-sulfonic acid;sulfur trioxide
CID 159391058
(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-(methyldisulfanyl)propyl]amino]phenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 158064552
(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[2-methyl-2-(4-oxopentyldisulfanyl)propyl]-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 159690205
(2R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[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-12-id-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;(2R)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;bis(yttrium)
CID 161095170
(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

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is CCC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1)S(=O)(=O)O.CCC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1)S(=O)(=O)O.CCC(=O)CCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.CNC(=O)CCCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH-]C3)c1.[Y].[Y].
What is the InChIKey of (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)?
The InChIKey is OMAIOUAMOKZWFD-TYXIMSQBSA-N. The full InChI is InChI=1S/C61H72N3O12S3.C60H70N4O12S3.C60H71N4O9S2.C60H70N4O9S2.2Y/c1-7-54(65)58(79(68,69)70)20-27-77-78-61(3,4)39-62(21-22-73-25-26-74-24-23-71-5)49-30-41(37-75-55-34-43-16-18-47-32-45-12-8-10-14-52(45)63(47)59(66)50(43)28-40(55)2)29-42(31-49)38-76-57-35-44-17-19-48-33-46-13-9-11-15-53(46)64(48)60(67)51(44)36-56(57)72-6;1-7-53(65)57(79(68,69)70)18-25-77-78-60(3,4)38-62(19-20-73-23-24-74-22-21-71-5)46-28-40(36-75-54-32-42-16-17-45-30-43-12-8-10-14-51(43)63(45)58(66)48(42)26-39(54)2)27-41(29-46)37-76-56-34-50-49(33-55(56)72-6)59(67)64-47(35-61-50)31-44-13-9-11-15-52(44)64;1-40-28-50-43(17-19-47-32-45-12-7-9-14-52(45)63(47)58(50)66)34-54(40)72-37-41-29-42(38-73-56-35-44-18-20-48-33-46-13-8-10-15-53(46)64(48)59(67)51(44)36-55(56)69-6)31-49(30-41)62(21-22-70-25-26-71-24-23-68-5)39-60(2,3)75-74-27-11-16-57(65)61-4;1-7-49(65)15-12-26-74-75-60(3,4)39-62(20-21-70-24-25-71-23-22-68-5)47-29-41(37-72-55-33-43-18-19-46-31-44-13-8-10-16-53(44)63(46)58(66)50(43)27-40(55)2)28-42(30-47)38-73-57-35-52-51(34-56(57)69-6)59(67)64-48(36-61-52)32-45-14-9-11-17-54(45)64;;/h8-15,19,28-31,34-36,47-48,58H,7,16-18,20-27,32-33,37-39H2,1-6H3,(H,68,69,70);8-15,26-29,32-35,45,47,57H,7,16-25,30-31,36-38H2,1-6H3,(H,68,69,70);7-10,12-15,20,28-31,34-36,47-48H,11,16-19,21-27,32-33,37-39H2,1-6H3,(H,61,65);8-11,13-14,16-17,27-30,33-36,46,48H,7,12,15,18-26,31-32,37-39H2,1-6H3;;/q-1;;-1;;;/t47-,48-,58?;45-,47+,57?;47-,48-;46-,48+;;/m1111../s1.
What are the key properties of (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)?
(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) has a molecular weight of 4560.46 g/mol, XLogP of 42.07, 105 rotatable bonds, 3 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 162128377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).