[3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate

C34H42N2O5 — CID 143942417

About [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate

[3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate (PubChem CID 143942417) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate
• PubChem CID: 143942417
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate
• SMILES: CC(=O)Oc1cc(C)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC(C)=O)c1N2C
• InChI: InChI=1S/C34H42N2O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-36-30-21-28(40-26(6)37)20-25(5)32(30)35(8)33-29(34(36)39)16-11-17-31(33)41-27(7)38/h11-12,14,16-18,20-21H,9-10,13,15,19H2,1-8H3/b23-14+,24-18+
• InChIKey: LYXYCWGWGRJMIH-WVDADPJUSA-N
• XLogP: 7.99
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate?

The IUPAC name of [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate (CID 143942417) is [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate.

What is the SMILES notation for [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate?

The canonical SMILES for [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate is CC(=O)Oc1cc(C)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC(C)=O)c1N2C.

What is the InChIKey of [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate?

The InChIKey is LYXYCWGWGRJMIH-WVDADPJUSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-36-30-21-28(40-26(6)37)20-25(5)32(30)35(8)33-29(34(36)39)16-11-17-31(33)41-27(7)38/h11-12,14,16-18,20-21H,9-10,13,15,19H2,1-8H3/b23-14+,24-18+.

What are the key properties of [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate?

[3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate has a molecular weight of 558.72 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-1,11-dimethyl-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate is sourced from PubChem (CID 143942417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).