1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol

C29H47NO2 — CID 23833543

About 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol

1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol (PubChem CID 23833543) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol.

Molecular Properties

• Compound Name: 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol
• PubChem CID: 23833543
• Molecular Formula: C29H47NO2
• Molecular Weight: 441.70 g/mol
• Exact Mass: 441.36
• IUPAC Name: 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol
• SMILES: CC1CCCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC43C)OCN2C1
• InChI: InChI=1S/C29H47NO2/c1-18-6-5-7-25-19(2)27-26(32-17-30(25)16-18)15-24-22-9-8-20-14-21(31)10-12-28(20,3)23(22)11-13-29(24,27)4/h8,18-19,21-27,31H,5-7,9-17H2,1-4H3
• InChIKey: ZRIIQGINPRUSTA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.70
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol?

The IUPAC name of 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol (CID 23833543) is 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol.

What is the SMILES notation for 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol?

The canonical SMILES for 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol is CC1CCCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC43C)OCN2C1.

What is the InChIKey of 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol?

The InChIKey is ZRIIQGINPRUSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO2/c1-18-6-5-7-25-19(2)27-26(32-17-30(25)16-18)15-24-22-9-8-20-14-21(31)10-12-28(20,3)23(22)11-13-29(24,27)4/h8,18-19,21-27,31H,5-7,9-17H2,1-4H3.

What are the key properties of 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol?

1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol has a molecular weight of 441.70 g/mol, XLogP of 6.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,8,24-tetramethyl-12-oxa-10-azahexacyclo[13.12.0.02,13.04,10.016,25.019,24]heptacos-18-en-21-ol is sourced from PubChem (CID 23833543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).