methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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

C59H67N3O10S3 — CID 159628738

About methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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-[methyl-[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 (PubChem CID 159628738) has the molecular formula C59H67N3O10S3 and a molecular weight of 1074.40 g/mol. Its IUPAC name is methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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.

Molecular Properties

• Compound Name: methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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
• PubChem CID: 159628738
• Molecular Formula: C59H67N3O10S3
• Molecular Weight: 1074.40 g/mol
• Exact Mass: 1073.40
• IUPAC Name: methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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
• SMILES: CCC(=O)CCC(C)SSC(C)(C)CCC(=O)N(C)c1cc(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/C59H67N3O10S3/c1-9-46(63)21-18-37(3)73-74-59(4,5)23-22-56(64)60(6)45-26-38(25-39(27-45)35-72-54-30-40-19-20-44-28-41-14-10-12-16-49(41)61(44)57(65)48(40)33-53(54)69-7)34-71-52-31-43-32-55(75(67,68)70-8)51-29-42-15-11-13-17-50(42)62(51)58(66)47(43)24-36(52)2/h10-17,24-27,30-31,33,37,44,51,55H,9,18-23,28-29,32,34-35H2,1-8H3/t37?,44-,51+,55?/m1/s1
• InChIKey: YEJXPBVAYITRSH-UWDVGLMBSA-N
• XLogP: 11.20
• TPSA: 149.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.40
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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?

The IUPAC name of methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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 (CID 159628738) is methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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.

What is the SMILES notation for methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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?

The canonical SMILES for methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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 is CCC(=O)CCC(C)SSC(C)(C)CCC(=O)N(C)c1cc(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 methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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?

The InChIKey is YEJXPBVAYITRSH-UWDVGLMBSA-N. The full InChI is InChI=1S/C59H67N3O10S3/c1-9-46(63)21-18-37(3)73-74-59(4,5)23-22-56(64)60(6)45-26-38(25-39(27-45)35-72-54-30-40-19-20-44-28-41-14-10-12-16-49(41)61(44)57(65)48(40)33-53(54)69-7)34-71-52-31-43-32-55(75(67,68)70-8)51-29-42-15-11-13-17-50(42)62(51)58(66)47(43)24-36(52)2/h10-17,24-27,30-31,33,37,44,51,55H,9,18-23,28-29,32,34-35H2,1-8H3/t37?,44-,51+,55?/m1/s1.

What are the key properties of methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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-[methyl-[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 has a molecular weight of 1074.40 g/mol, XLogP of 11.20, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[methyl-[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 is sourced from PubChem (CID 159628738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).