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

C36H42N2O8 — CID 10349068

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

[11-acetyl-1,3-diacetyloxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate (PubChem CID 10349068) has the molecular formula C36H42N2O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is [11-acetyl-1,3-diacetyloxy-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: [11-acetyl-1,3-diacetyloxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate
• PubChem CID: 10349068
• Molecular Formula: C36H42N2O8
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.29
• IUPAC Name: [11-acetyl-1,3-diacetyloxy-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(OC(C)=O)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC(C)=O)c1N2C(C)=O
• InChI: InChI=1S/C36H42N2O8/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-37-31-20-29(44-26(6)40)21-33(46-28(8)42)35(31)38(25(5)39)34-30(36(37)43)16-11-17-32(34)45-27(7)41/h11-12,14,16-18,20-21H,9-10,13,15,19H2,1-8H3/b23-14+,24-18+
• InChIKey: RIKOVPMPEUEIBJ-WVDADPJUSA-N
• XLogP: 7.53
• TPSA: 119.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [11-acetyl-1,3-diacetyloxy-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 [11-acetyl-1,3-diacetyloxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-10-yl] acetate (CID 10349068) is [11-acetyl-1,3-diacetyloxy-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 [11-acetyl-1,3-diacetyloxy-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 [11-acetyl-1,3-diacetyloxy-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(OC(C)=O)c2c(c1)N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)c1cccc(OC(C)=O)c1N2C(C)=O.

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

The InChIKey is RIKOVPMPEUEIBJ-WVDADPJUSA-N. The full InChI is InChI=1S/C36H42N2O8/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-37-31-20-29(44-26(6)40)21-33(46-28(8)42)35(31)38(25(5)39)34-30(36(37)43)16-11-17-32(34)45-27(7)41/h11-12,14,16-18,20-21H,9-10,13,15,19H2,1-8H3/b23-14+,24-18+.

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

[11-acetyl-1,3-diacetyloxy-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 630.74 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [11-acetyl-1,3-diacetyloxy-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 10349068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).