sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide

C54H61N4NaO10S2 — CID 161191321

About sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide

sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide (PubChem CID 161191321) has the molecular formula C54H61N4NaO10S2 and a molecular weight of 1013.22 g/mol. Its IUPAC name is sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide.

Molecular Properties

• Compound Name: sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide
• PubChem CID: 161191321
• Molecular Formula: C54H61N4NaO10S2
• Molecular Weight: 1013.22 g/mol
• Exact Mass: 1012.37
• IUPAC Name: sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide
• SMILES: CCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C[N-]3)c1.O=S(=O)=O.[Na+]
• InChI: InChI=1S/C54H62N4O7S.Na.O3S/c1-6-18-62-20-21-63-19-17-56(34-54(3,4)66)42-24-36(32-64-49-28-38-15-16-41-26-39-11-7-9-13-47(39)57(41)52(59)44(38)22-35(49)2)23-37(25-42)33-65-51-30-46-45(29-50(51)61-5)53(60)58-43(31-55-46)27-40-12-8-10-14-48(40)58;;1-4(2)3/h7-14,22-25,28-30,41,43H,6,15-21,26-27,31-34H2,1-5H3,(H2,55,60,66);;/q;+1;/p-1/t41-,43+;;/m1../s1
• InChIKey: UTTKSHAWSNLKIO-LMHVGPBKSA-M
• XLogP: 6.23
• TPSA: 155.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.22
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide?

The IUPAC name of sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide (CID 161191321) is sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide.

What is the SMILES notation for sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide?

The canonical SMILES for sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide is CCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C[N-]3)c1.O=S(=O)=O.[Na+].

What is the InChIKey of sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide?

The InChIKey is UTTKSHAWSNLKIO-LMHVGPBKSA-M. The full InChI is InChI=1S/C54H62N4O7S.Na.O3S/c1-6-18-62-20-21-63-19-17-56(34-54(3,4)66)42-24-36(32-64-49-28-38-15-16-41-26-39-11-7-9-13-47(39)57(41)52(59)44(38)22-35(49)2)23-37(25-42)33-65-51-30-46-45(29-50(51)61-5)53(60)58-43(31-55-46)27-40-12-8-10-14-48(40)58;;1-4(2)3/h7-14,22-25,28-30,41,43H,6,15-21,26-27,31-34H2,1-5H3,(H2,55,60,66);;/q;+1;/p-1/t41-,43+;;/m1../s1.

What are the key properties of sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide?

sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide has a molecular weight of 1013.22 g/mol, XLogP of 6.23, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(12aS)-9-[[3-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[(2-methyl-2-sulfanylpropyl)-[2-(2-propoxyethoxy)ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-11-id-6-one;sulfur trioxide is sourced from PubChem (CID 161191321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).