1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one

C33H44N2O4 — CID 11504723

About 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one

1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (PubChem CID 11504723) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 11504723
• Molecular Formula: C33H44N2O4
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.33
• IUPAC Name: 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
• SMILES: CCC(C)CN1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21
• InChI: InChI=1S/C33H44N2O4/c1-7-23(4)21-35-31-27(15-10-16-29(31)37)33(39)34(28-19-26(36)20-30(38)32(28)35)18-17-25(6)14-9-13-24(5)12-8-11-22(2)3/h10-11,13,15-17,19-20,23,36-38H,7-9,12,14,18,21H2,1-6H3/b24-13+,25-17+
• InChIKey: IEENGZDWZWKAID-AGYLBUKUSA-N
• XLogP: 8.37
• TPSA: 84.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (CID 11504723) is 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one is CCC(C)CN1c2c(O)cccc2C(=O)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2cc(O)cc(O)c21.

What is the InChIKey of 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?

The InChIKey is IEENGZDWZWKAID-AGYLBUKUSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-7-23(4)21-35-31-27(15-10-16-29(31)37)33(39)34(28-19-26(36)20-30(38)32(28)35)18-17-25(6)14-9-13-24(5)12-8-11-22(2)3/h10-11,13,15-17,19-20,23,36-38H,7-9,12,14,18,21H2,1-6H3/b24-13+,25-17+.

What are the key properties of 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?

1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 532.73 g/mol, XLogP of 8.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,10-trihydroxy-11-(2-methylbutyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 11504723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).