methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate

C58H65N3O12S3 — CID 158244265

About methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate

methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate (PubChem CID 158244265) has the molecular formula C58H65N3O12S3 and a molecular weight of 1092.37 g/mol. Its IUPAC name is methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate.

Molecular Properties

• Compound Name: methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate
• PubChem CID: 158244265
• Molecular Formula: C58H65N3O12S3
• Molecular Weight: 1092.37 g/mol
• Exact Mass: 1091.37
• IUPAC Name: methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate
• SMILES: CCC(=O)C(CCSSC(C)(C)CCC(=O)N(C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1)S(=O)(=O)OC
• InChI: InChI=1S/C58H65N3O12S3/c1-8-48(62)54(76(68,69)71-7)18-20-74-75-58(3,4)19-17-55(65)59(5)41-23-35(32-72-51-29-39-27-49(63)46-25-37-13-9-11-15-44(37)60(46)56(66)42(39)21-34(51)2)22-36(24-41)33-73-53-30-40-28-50(64)47-26-38-14-10-12-16-45(38)61(47)57(67)43(40)31-52(53)70-6/h9-16,21-24,29-31,46-47,49-50,54,63-64H,8,17-20,25-28,32-33H2,1-7H3/t46-,47-,49?,50?,54?/m0/s1
• InChIKey: DJDDVSDTJWINOH-IWVXOCNISA-N
• XLogP: 8.76
• TPSA: 189.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.37
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate?

The IUPAC name of methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate (CID 158244265) is methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate.

What is the SMILES notation for methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate?

The canonical SMILES for methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate is CCC(=O)C(CCSSC(C)(C)CCC(=O)N(C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1)S(=O)(=O)OC.

What is the InChIKey of methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate?

The InChIKey is DJDDVSDTJWINOH-IWVXOCNISA-N. The full InChI is InChI=1S/C58H65N3O12S3/c1-8-48(62)54(76(68,69)71-7)18-20-74-75-58(3,4)19-17-55(65)59(5)41-23-35(32-72-51-29-39-27-49(63)46-25-37-13-9-11-15-44(37)60(46)56(66)42(39)21-34(51)2)22-36(24-41)33-73-53-30-40-28-50(64)47-26-38-14-10-12-16-45(38)61(47)57(67)43(40)31-52(53)70-6/h9-16,21-24,29-31,46-47,49-50,54,63-64H,8,17-20,25-28,32-33H2,1-7H3/t46-,47-,49?,50?,54?/m0/s1.

What are the key properties of methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate?

methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate has a molecular weight of 1092.37 g/mol, XLogP of 8.76, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[5-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-methylanilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate is sourced from PubChem (CID 158244265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).