(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

C59H68N4O9S2 — CID 159690205

About (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

(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 (PubChem CID 159690205) has the molecular formula C59H68N4O9S2 and a molecular weight of 1041.35 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159690205
• Molecular Formula: C59H68N4O9S2
• Molecular Weight: 1041.35 g/mol
• Exact Mass: 1040.44
• IUPAC Name: (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
• SMILES: CCCOCCOCCN(CC(C)(C)SSCCCC(C)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C59H68N4O9S2/c1-7-21-69-23-24-70-22-20-61(38-59(3,4)74-73-25-12-13-39(2)64)46-27-40(36-71-55-31-42-18-19-45-29-43-14-8-10-16-51(43)62(45)57(65)48(42)32-53(55)67-5)26-41(28-46)37-72-56-34-50-49(33-54(56)68-6)58(66)63-47(35-60-50)30-44-15-9-11-17-52(44)63/h8-11,14-17,26-28,31-35,45,47H,7,12-13,18-25,29-30,36-38H2,1-6H3/t45-,47+/m1/s1
• InChIKey: MWHSDCIKTIXADX-WSPOZIBZSA-N
• XLogP: 11.45
• TPSA: 128.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.35
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCOCCOCCN(CC(C)(C)SSCCCC(C)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of (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?

The InChIKey is MWHSDCIKTIXADX-WSPOZIBZSA-N. The full InChI is InChI=1S/C59H68N4O9S2/c1-7-21-69-23-24-70-22-20-61(38-59(3,4)74-73-25-12-13-39(2)64)46-27-40(36-71-55-31-42-18-19-45-29-43-14-8-10-16-51(43)62(45)57(65)48(42)32-53(55)67-5)26-41(28-46)37-72-56-34-50-49(33-54(56)68-6)58(66)63-47(35-60-50)30-44-15-9-11-17-52(44)63/h8-11,14-17,26-28,31-35,45,47H,7,12-13,18-25,29-30,36-38H2,1-6H3/t45-,47+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1041.35 g/mol, XLogP of 11.45, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159690205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).