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

C31H42N2O5 — CID 68537537

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

11-ethyl-1,3,10-trihydroxy-5-[(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one (PubChem CID 68537537) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is 11-ethyl-1,3,10-trihydroxy-5-[(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 11-ethyl-1,3,10-trihydroxy-5-[(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 68537537
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: 11-ethyl-1,3,10-trihydroxy-5-[(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one
• SMILES: CCN1c2c(O)cccc2C(=O)N(C(/C=C(\C)CC/C=C(\C)CCCC(C)C)OC)c2cc(O)cc(O)c21
• InChI: InChI=1S/C31H42N2O5/c1-7-32-29-24(15-10-16-26(29)35)31(37)33(25-18-23(34)19-27(36)30(25)32)28(38-6)17-22(5)14-9-13-21(4)12-8-11-20(2)3/h10,13,15-20,28,34-36H,7-9,11-12,14H2,1-6H3/b21-13+,22-17+
• InChIKey: WOXPZVYAOIJCRY-BRAPJGFWSA-N
• XLogP: 7.39
• TPSA: 93.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 11-ethyl-1,3,10-trihydroxy-5-[(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one (CID 68537537) is 11-ethyl-1,3,10-trihydroxy-5-[(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one.

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

The canonical SMILES for 11-ethyl-1,3,10-trihydroxy-5-[(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one is CCN1c2c(O)cccc2C(=O)N(C(/C=C(\C)CC/C=C(\C)CCCC(C)C)OC)c2cc(O)cc(O)c21.

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

The InChIKey is WOXPZVYAOIJCRY-BRAPJGFWSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-7-32-29-24(15-10-16-26(29)35)31(37)33(25-18-23(34)19-27(36)30(25)32)28(38-6)17-22(5)14-9-13-21(4)12-8-11-20(2)3/h10,13,15-20,28,34-36H,7-9,11-12,14H2,1-6H3/b21-13+,22-17+.

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

11-ethyl-1,3,10-trihydroxy-5-[(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 522.69 g/mol, XLogP of 7.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethyl-1,3,10-trihydroxy-5-[(2E,6E)-1-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 68537537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).