(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-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

C49H50N4O9S2 — CID 160889160

About (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-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

(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-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (PubChem CID 160889160) has the molecular formula C49H50N4O9S2 and a molecular weight of 903.09 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-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.

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-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
• PubChem CID: 160889160
• Molecular Formula: C49H50N4O9S2
• Molecular Weight: 903.09 g/mol
• Exact Mass: 902.30
• IUPAC Name: (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-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)O)N4)cc(NC(=O)CCC(C)(C)S)c1)CC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C49H50N4O9S2/c1-28-17-37-38(51-46(64(57,58)59)41-22-33-10-6-8-12-40(33)53(41)48(37)56)25-42(28)61-26-29-18-30(20-34(19-29)50-45(54)15-16-49(2,3)63)27-62-44-23-31-13-14-35-21-32-9-5-7-11-39(32)52(35)47(55)36(31)24-43(44)60-4/h5-12,17-20,23-25,35,41,46,51,63H,13-16,21-22,26-27H2,1-4H3,(H,50,54)(H,57,58,59)/t35-,41+,46?/m1/s1
• InChIKey: MFXNMZXSVSMWBH-JEPBPRCSSA-N
• XLogP: 8.32
• TPSA: 163.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.09
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

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-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (CID 160889160) is (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-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.

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-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

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-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)O)N4)cc(NC(=O)CCC(C)(C)S)c1)CC[C@@H]1Cc3ccccc3N1C2=O.

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-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

The InChIKey is MFXNMZXSVSMWBH-JEPBPRCSSA-N. The full InChI is InChI=1S/C49H50N4O9S2/c1-28-17-37-38(51-46(64(57,58)59)41-22-33-10-6-8-12-40(33)53(41)48(37)56)25-42(28)61-26-29-18-30(20-34(19-29)50-45(54)15-16-49(2,3)63)27-62-44-23-31-13-14-35-21-32-9-5-7-11-39(32)52(35)47(55)36(31)24-43(44)60-4/h5-12,17-20,23-25,35,41,46,51,63H,13-16,21-22,26-27H2,1-4H3,(H,50,54)(H,57,58,59)/t35-,41+,46?/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-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

(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-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid has a molecular weight of 903.09 g/mol, XLogP of 8.32, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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-[(4-methyl-4-sulfanylpentanoyl)amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is sourced from PubChem (CID 160889160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).