ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate

C28H38N2O5 — CID 126538009

About ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate

ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate (PubChem CID 126538009) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
• PubChem CID: 126538009
• Molecular Formula: C28H38N2O5
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.28
• IUPAC Name: ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCCCCN)cc1[C@@H]1CCC(C)(C)[C@@H]12
• InChI: InChI=1S/C28H38N2O5/c1-5-34-27(32)21-17-30-22(16-23(21)31)20-15-24(33-4)25(35-13-9-7-6-8-12-29)14-19(20)18-10-11-28(2,3)26(18)30/h14-18,26H,5-13,29H2,1-4H3/t18-,26+/m0/s1
• InChIKey: IJWYREVLWFMDSR-HFJWLAOPSA-N
• XLogP: 5.06
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

The IUPAC name of ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate (CID 126538009) is ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate.

What is the SMILES notation for ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

The canonical SMILES for ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCCCCN)cc1[C@@H]1CCC(C)(C)[C@@H]12.

What is the InChIKey of ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

The InChIKey is IJWYREVLWFMDSR-HFJWLAOPSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-5-34-27(32)21-17-30-22(16-23(21)31)20-15-24(33-4)25(35-13-9-7-6-8-12-29)14-19(20)18-10-11-28(2,3)26(18)30/h14-18,26H,5-13,29H2,1-4H3/t18-,26+/m0/s1.

What are the key properties of ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate?

ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate has a molecular weight of 482.62 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate is sourced from PubChem (CID 126538009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).