disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide

C110H127N7Na2O20S4 — CID 161443630

About disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide

disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide (PubChem CID 161443630) has the molecular formula C110H127N7Na2O20S4 and a molecular weight of 2041.50 g/mol. Its IUPAC name is disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide.

Molecular Properties

• Compound Name: disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide
• PubChem CID: 161443630
• Molecular Formula: C110H127N7Na2O20S4
• Molecular Weight: 2041.50 g/mol
• Exact Mass: 2039.78
• IUPAC Name: disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide
• SMILES: C.CCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)[O-])C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.O=S(=O)=O.[H-].[Na+].[Na+]
• InChI: InChI=1S/C55H63N3O10S2.C54H60N4O7S.CH4.2Na.O3S.H/c1-6-18-65-20-21-66-19-17-56(34-55(3,4)69)43-24-36(32-67-49-29-41-30-52(70(61,62)63)48-27-40-12-8-10-14-47(40)58(48)54(60)44(41)22-35(49)2)23-37(25-43)33-68-51-28-38-15-16-42-26-39-11-7-9-13-46(39)57(42)53(59)45(38)31-50(51)64-5;1-6-18-62-20-21-63-19-17-56(34-54(3,4)66)42-24-36(32-64-49-30-46-45(22-35(49)2)53(60)58-43(31-55-46)27-40-12-8-10-14-48(40)58)23-37(25-42)33-65-51-28-38-15-16-41-26-39-11-7-9-13-47(39)57(41)52(59)44(38)29-50(51)61-5;;;;1-4(2)3;/h7-14,22-25,28-29,31,42,48,52,69H,6,15-21,26-27,30,32-34H2,1-5H3,(H,61,62,63);7-14,22-25,28-31,41,43,66H,6,15-21,26-27,32-34H2,1-5H3;1H4;;;;/q;;;2*+1;;-1/p-1/t42-,48+,52?;41-,43+;;;;;/m11...../s1
• InChIKey: SWAMRUFPWXXODZ-CYAZZSPZSA-M
• XLogP: 12.36
• TPSA: 300.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.50
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide?

The IUPAC name of disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide (CID 161443630) is disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide.

What is the SMILES notation for disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide?

The canonical SMILES for disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide is C.CCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)[O-])C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.CCCOCCOCCN(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.O=S(=O)=O.[H-].[Na+].[Na+].

What is the InChIKey of disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide?

The InChIKey is SWAMRUFPWXXODZ-CYAZZSPZSA-M. The full InChI is InChI=1S/C55H63N3O10S2.C54H60N4O7S.CH4.2Na.O3S.H/c1-6-18-65-20-21-66-19-17-56(34-55(3,4)69)43-24-36(32-67-49-29-41-30-52(70(61,62)63)48-27-40-12-8-10-14-47(40)58(48)54(60)44(41)22-35(49)2)23-37(25-43)33-68-51-28-38-15-16-42-26-39-11-7-9-13-46(39)57(42)53(59)45(38)31-50(51)64-5;1-6-18-62-20-21-63-19-17-56(34-54(3,4)66)42-24-36(32-64-49-30-46-45(22-35(49)2)53(60)58-43(31-55-46)27-40-12-8-10-14-48(40)58)23-37(25-42)33-65-51-28-38-15-16-41-26-39-11-7-9-13-47(39)57(41)52(59)44(38)29-50(51)61-5;;;;1-4(2)3;/h7-14,22-25,28-29,31,42,48,52,69H,6,15-21,26-27,30,32-34H2,1-5H3,(H,61,62,63);7-14,22-25,28-31,41,43,66H,6,15-21,26-27,32-34H2,1-5H3;1H4;;;;/q;;;2*+1;;-1/p-1/t42-,48+,52?;41-,43+;;;;;/m11...../s1.

What are the key properties of disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide?

disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide has a molecular weight of 2041.50 g/mol, XLogP of 12.36, 37 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one;(12aS)-9-[[3-[[(12aR)-8-methoxy-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-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonate;hydride;methane;sulfur trioxide is sourced from PubChem (CID 161443630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).