methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepine-12-sulfonate

C50H49N3O9S2 — CID 162128639

About methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[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-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepine-12-sulfonate (PubChem CID 162128639) has the molecular formula C50H49N3O9S2 and a molecular weight of 900.09 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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepine-12-sulfonate
• PubChem CID: 162128639
• Molecular Formula: C50H49N3O9S2
• Molecular Weight: 900.09 g/mol
• Exact Mass: 899.29
• 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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepine-12-sulfonate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)OC)=C4)cc(NC(=O)CCC(C)S)c1)CC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C50H49N3O9S2/c1-29-17-39-36(25-47(64(57,58)60-4)43-22-35-10-6-8-12-42(35)53(43)50(39)56)24-44(29)61-27-31-18-32(20-37(19-31)51-48(54)16-13-30(2)63)28-62-46-23-33-14-15-38-21-34-9-5-7-11-41(34)52(38)49(55)40(33)26-45(46)59-3/h5-12,17-20,23-26,30,38,43,63H,13-16,21-22,27-28H2,1-4H3,(H,51,54)/t30?,38-,43+/m1/s1
• InChIKey: UAVFYQCUXKKYFD-CLGRNZBDSA-N
• XLogP: 8.62
• TPSA: 140.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.09
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepine-12-sulfonate (CID 162128639) is methyl (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepine-12-sulfonate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)OC)=C4)cc(NC(=O)CCC(C)S)c1)CC[C@@H]1Cc3ccccc3N1C2=O.

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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepine-12-sulfonate?

The InChIKey is UAVFYQCUXKKYFD-CLGRNZBDSA-N. The full InChI is InChI=1S/C50H49N3O9S2/c1-29-17-39-36(25-47(64(57,58)60-4)43-22-35-10-6-8-12-42(35)53(43)50(39)56)24-44(29)61-27-31-18-32(20-37(19-31)51-48(54)16-13-30(2)63)28-62-46-23-33-14-15-38-21-34-9-5-7-11-41(34)52(38)49(55)40(33)26-45(46)59-3/h5-12,17-20,23-26,30,38,43,63H,13-16,21-22,27-28H2,1-4H3,(H,51,54)/t30?,38-,43+/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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[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-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepine-12-sulfonate has a molecular weight of 900.09 g/mol, XLogP of 8.62, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-(4-sulfanylpentanoylamino)phenyl]methoxy]-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepine-12-sulfonate is sourced from PubChem (CID 162128639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).