(12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one

C44H41N2O5+ — CID 161087455

About (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one

(12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one (PubChem CID 161087455) has the molecular formula C44H41N2O5+ and a molecular weight of 677.82 g/mol. Its IUPAC name is (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one.

Molecular Properties

• Compound Name: (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one
• PubChem CID: 161087455
• Molecular Formula: C44H41N2O5+
• Molecular Weight: 677.82 g/mol
• Exact Mass: 677.30
• IUPAC Name: (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one
• SMILES: COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)c1)CC[C@@H]1Cc3cccc[n+]3C1C2=O
• InChI: InChI=1S/C44H41N2O5/c1-27-18-37-31(15-16-35-20-32-10-3-4-12-38(32)46(35)44(37)48)22-39(27)50-25-28-8-7-9-29(19-28)26-51-41-23-30-13-14-33-21-34-11-5-6-17-45(34)42(33)43(47)36(30)24-40(41)49-2/h3-12,17-19,22-24,33,35,42H,13-16,20-21,25-26H2,1-2H3/q+1/t33-,35-,42?/m1/s1
• InChIKey: DBFPUEUIPRPUGQ-UPDDEAANSA-N
• XLogP: 7.51
• TPSA: 68.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one?

The IUPAC name of (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one (CID 161087455) is (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one.

What is the SMILES notation for (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one?

The canonical SMILES for (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one is COc1cc2c(cc1OCc1cccc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3CC4)c1)CC[C@@H]1Cc3cccc[n+]3C1C2=O.

What is the InChIKey of (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one?

The InChIKey is DBFPUEUIPRPUGQ-UPDDEAANSA-N. The full InChI is InChI=1S/C44H41N2O5/c1-27-18-37-31(15-16-35-20-32-10-3-4-12-38(32)46(35)44(37)48)22-39(27)50-25-28-8-7-9-29(19-28)26-51-41-23-30-13-14-33-21-34-11-5-6-17-45(34)42(33)43(47)36(30)24-40(41)49-2/h3-12,17-19,22-24,33,35,42H,13-16,20-21,25-26H2,1-2H3/q+1/t33-,35-,42?/m1/s1.

What are the key properties of (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one?

(12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one has a molecular weight of 677.82 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (12aR)-9-[[3-[[(11R)-5-methoxy-2-oxo-18-azoniatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaen-6-yl]oxymethyl]phenyl]methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one is sourced from PubChem (CID 161087455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).