2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one

C28H43NO2 — CID 123754952

About 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one

2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one (PubChem CID 123754952) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one.

Molecular Properties

• Compound Name: 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one
• PubChem CID: 123754952
• Molecular Formula: C28H43NO2
• Molecular Weight: 425.66 g/mol
• Exact Mass: 425.33
• IUPAC Name: 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one
• SMILES: CC1=C2CC3C(CCC4=CC(=O)CCC43C)C2CCC(C)C2C(CC(C)CN2C)OC1
• InChI: InChI=1S/C28H43NO2/c1-17-12-26-27(29(5)15-17)18(2)6-8-22-23-9-7-20-13-21(30)10-11-28(20,4)25(23)14-24(22)19(3)16-31-26/h13,17-18,22-23,25-27H,6-12,14-16H2,1-5H3
• InChIKey: GGGFOUVOEUJMDI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
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 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one?

The IUPAC name of 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one (CID 123754952) is 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one.

What is the SMILES notation for 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one?

The canonical SMILES for 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one is CC1=C2CC3C(CCC4=CC(=O)CCC43C)C2CCC(C)C2C(CC(C)CN2C)OC1.

What is the InChIKey of 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one?

The InChIKey is GGGFOUVOEUJMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO2/c1-17-12-26-27(29(5)15-17)18(2)6-8-22-23-9-7-20-13-21(30)10-11-28(20,4)25(23)14-24(22)19(3)16-31-26/h13,17-18,22-23,25-27H,6-12,14-16H2,1-5H3.

What are the key properties of 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one?

2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one has a molecular weight of 425.66 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,9,11,23-pentamethyl-4-oxa-9-azapentacyclo[12.11.0.05,10.015,24.018,23]pentacosa-1,18-dien-20-one is sourced from PubChem (CID 123754952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).