1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate

C173H195N9O33S10 — CID 159602541

About 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate

1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate (PubChem CID 159602541) has the molecular formula C173H195N9O33S10 and a molecular weight of 3249.16 g/mol. Its IUPAC name is 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate.

Molecular Properties

• Compound Name: 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
• PubChem CID: 159602541
• Molecular Formula: C173H195N9O33S10
• Molecular Weight: 3249.16 g/mol
• Exact Mass: 3246.11
• IUPAC Name: 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate
• SMILES: C.CCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)O.CCC(=O)CCC(C)SSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCC(=O)CCCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1
• InChI: InChI=1S/C58H65N3O10S3.C57H63N3O13S4.C57H63N3O10S3.CH4/c1-8-45(62)20-17-36(3)72-73-58(4,5)22-21-55(63)59-43-25-37(24-38(26-43)34-71-53-29-39-18-19-44-27-40-13-9-11-15-48(40)60(44)56(64)47(39)32-52(53)68-6)33-70-51-30-42-31-54(74(66,67)69-7)50-28-41-14-10-12-16-49(41)61(50)57(65)46(42)23-35(51)2;1-7-48(61)52(76(65,66)67)19-21-74-75-57(3,4)20-18-54(62)58-41-24-35(23-36(25-41)33-73-51-28-37-16-17-42-26-38-12-8-10-14-45(38)59(42)55(63)44(37)31-50(51)70-5)32-72-49-29-40-30-53(77(68,69)71-6)47-27-39-13-9-11-15-46(39)60(47)56(64)43(40)22-34(49)2;1-7-44(61)15-12-22-71-72-57(3,4)21-20-54(62)58-42-25-36(24-37(26-42)34-70-52-29-38-18-19-43-27-39-13-8-10-16-47(39)59(43)55(63)46(38)32-51(52)67-5)33-69-50-30-41-31-53(73(65,66)68-6)49-28-40-14-9-11-17-48(40)60(49)56(64)45(41)23-35(50)2;/h9-16,23-26,29-30,32,36,44,50,54H,8,17-22,27-28,31,33-34H2,1-7H3,(H,59,63);8-15,22-25,28-29,31,42,47,52-53H,7,16-21,26-27,30,32-33H2,1-6H3,(H,58,62)(H,65,66,67);8-11,13-14,16-17,23-26,29-30,32,43,49,53H,7,12,15,18-22,27-28,31,33-34H2,1-6H3,(H,58,62);1H4/t36?,44-,50+,54?;42-,47+,52?,53?;43-,49+,53?;/m111./s1
• InChIKey: MLRALTCHXRLKJL-YSMUXWMHSA-N
• XLogP: 32.26
• TPSA: 527.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 61
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3249.16
LogP ≤ 5	32.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The IUPAC name of 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate (CID 159602541) is 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate.

What is the SMILES notation for 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The canonical SMILES for 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate is C.CCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)O.CCC(=O)CCC(C)SSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCC(=O)CCCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.

What is the InChIKey of 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The InChIKey is MLRALTCHXRLKJL-YSMUXWMHSA-N. The full InChI is InChI=1S/C58H65N3O10S3.C57H63N3O13S4.C57H63N3O10S3.CH4/c1-8-45(62)20-17-36(3)72-73-58(4,5)22-21-55(63)59-43-25-37(24-38(26-43)34-71-53-29-39-18-19-44-27-40-13-9-11-15-48(40)60(44)56(64)47(39)32-52(53)68-6)33-70-51-30-42-31-54(74(66,67)69-7)50-28-41-14-10-12-16-49(41)61(50)57(65)46(42)23-35(51)2;1-7-48(61)52(76(65,66)67)19-21-74-75-57(3,4)20-18-54(62)58-41-24-35(23-36(25-41)33-73-51-28-37-16-17-42-26-38-12-8-10-14-45(38)59(42)55(63)44(37)31-50(51)70-5)32-72-49-29-40-30-53(77(68,69)71-6)47-27-39-13-9-11-15-46(39)60(47)56(64)43(40)22-34(49)2;1-7-44(61)15-12-22-71-72-57(3,4)21-20-54(62)58-42-25-36(24-37(26-42)34-70-52-29-38-18-19-43-27-39-13-8-10-16-47(39)59(43)55(63)46(38)32-51(52)67-5)33-69-50-30-41-31-53(73(65,66)68-6)49-28-40-14-9-11-17-48(40)60(49)56(64)45(41)23-35(50)2;/h9-16,23-26,29-30,32,36,44,50,54H,8,17-22,27-28,31,33-34H2,1-7H3,(H,59,63);8-15,22-25,28-29,31,42,47,52-53H,7,16-21,26-27,30,32-33H2,1-6H3,(H,58,62)(H,65,66,67);8-11,13-14,16-17,23-26,29-30,32,43,49,53H,7,12,15,18-22,27-28,31,33-34H2,1-6H3,(H,58,62);1H4/t36?,44-,50+,54?;42-,47+,52?,53?;43-,49+,53?;/m111./s1.

What are the key properties of 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate?

1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate has a molecular weight of 3249.16 g/mol, XLogP of 32.26, 61 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;methane;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate is sourced from PubChem (CID 159602541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).