[1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate

C31H38N2O5 — CID 143873527

About [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate

[1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate (PubChem CID 143873527) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate.

Molecular Properties

• Compound Name: [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate
• PubChem CID: 143873527
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c(c1)N(C/C=C(\C)CCC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(O)c1N2
• InChI: InChI=1S/C31H38N2O5/c1-20(2)10-8-13-21(3)11-6-7-12-22(4)16-17-33-26-18-24(38-23(5)34)19-28(36)30(26)32-29-25(31(33)37)14-9-15-27(29)35/h9-11,14-16,18-19,32,35-36H,6-8,12-13,17H2,1-5H3/b21-11+,22-16+
• InChIKey: OZHZLXVWFUBHBQ-ZDHFGRQBSA-N
• XLogP: 7.54
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate?

The IUPAC name of [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate (CID 143873527) is [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate.

What is the SMILES notation for [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate?

The canonical SMILES for [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate is CC(=O)Oc1cc(O)c2c(c1)N(C/C=C(\C)CCC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(O)c1N2.

What is the InChIKey of [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate?

The InChIKey is OZHZLXVWFUBHBQ-ZDHFGRQBSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-20(2)10-8-13-21(3)11-6-7-12-22(4)16-17-33-26-18-24(38-23(5)34)19-28(36)30(26)32-29-25(31(33)37)14-9-15-27(29)35/h9-11,14-16,18-19,32,35-36H,6-8,12-13,17H2,1-5H3/b21-11+,22-16+.

What are the key properties of [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate?

[1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate has a molecular weight of 518.65 g/mol, XLogP of 7.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,10-dihydroxy-6-oxo-5-[(2E,7E)-3,8,12-trimethyltrideca-2,7,11-trienyl]-11H-benzo[b][1,4]benzodiazepin-3-yl] acetate is sourced from PubChem (CID 143873527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).