9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one

C28H41NO3 — CID 163108055

About 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one

9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one (PubChem CID 163108055) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one.

Molecular Properties

• Compound Name: 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one
• PubChem CID: 163108055
• Molecular Formula: C28H41NO3
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.31
• IUPAC Name: 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one
• SMILES: CCCC=CC=CCC1CC=CCC(C)C=CCC(O)CC(O)C=CC=CC=CC(=O)N1
• InChI: InChI=1S/C28H41NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-15,17,20,22,24-27,30-31H,3-4,16,18-19,21,23H2,1-2H3,(H,29,32)
• InChIKey: CXEDSJOLFSIKJB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one?

The IUPAC name of 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one (CID 163108055) is 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one.

What is the SMILES notation for 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one?

The canonical SMILES for 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one is CCCC=CC=CCC1CC=CCC(C)C=CCC(O)CC(O)C=CC=CC=CC(=O)N1.

What is the InChIKey of 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one?

The InChIKey is CXEDSJOLFSIKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-15,17,20,22,24-27,30-31H,3-4,16,18-19,21,23H2,1-2H3,(H,29,32).

What are the key properties of 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one?

9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one has a molecular weight of 439.64 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one is sourced from PubChem (CID 163108055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).