methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

C21H26N2O4 — CID 71501403

About methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 71501403) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
• PubChem CID: 71501403
• Molecular Formula: C21H26N2O4
• Molecular Weight: 370.45 g/mol
• Exact Mass: 370.19
• IUPAC Name: methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
• SMILES: COC(=O)C1=C2Nc3ccccc3[C@]23CC[N+]2([O-])CC[C@H]1[C@H]([C@H](C)OC)C32
• InChI: InChI=1S/C21H26N2O4/c1-12(26-2)16-13-8-10-23(25)11-9-21(19(16)23)14-6-4-5-7-15(14)22-18(21)17(13)20(24)27-3/h4-7,12-13,16,19,22H,8-11H2,1-3H3/t12-,13-,16-,19?,21+,23?/m0/s1
• InChIKey: FCDPRPCHRKAVFH-RCMBEGQBSA-N
• XLogP: 2.55
• TPSA: 70.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?

The IUPAC name of methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate (CID 71501403) is methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?

The canonical SMILES for methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@]23CC[N+]2([O-])CC[C@H]1[C@H]([C@H](C)OC)C32.

What is the InChIKey of methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?

The InChIKey is FCDPRPCHRKAVFH-RCMBEGQBSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-12(26-2)16-13-8-10-23(25)11-9-21(19(16)23)14-6-4-5-7-15(14)22-18(21)17(13)20(24)27-3/h4-7,12-13,16,19,22H,8-11H2,1-3H3/t12-,13-,16-,19?,21+,23?/m0/s1.

What are the key properties of methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate?

methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 71501403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).