[1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate

C28H35N2O7P — CID 69213529

About [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate

[1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate (PubChem CID 69213529) has the molecular formula C28H35N2O7P and a molecular weight of 542.57 g/mol. Its IUPAC name is [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate
• PubChem CID: 69213529
• Molecular Formula: C28H35N2O7P
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.22
• IUPAC Name: [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(OP(=O)(O)O)c2Nc2c(O)cc(O)cc21
• InChI: InChI=1S/C28H35N2O7P/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-24(32)27(23)29-26-22(28(30)33)12-7-13-25(26)37-38(34,35)36/h7-8,10,12-14,16-17,29,31-32H,5-6,9,11,15H2,1-4H3,(H2,34,35,36)
• InChIKey: VATXNUITVCQFCT-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 139.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate?

The IUPAC name of [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate (CID 69213529) is [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate.

What is the SMILES notation for [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate?

The canonical SMILES for [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate is CC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)c2cccc(OP(=O)(O)O)c2Nc2c(O)cc(O)cc21.

What is the InChIKey of [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate?

The InChIKey is VATXNUITVCQFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N2O7P/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-24(32)27(23)29-26-22(28(30)33)12-7-13-25(26)37-38(34,35)36/h7-8,10,12-14,16-17,29,31-32H,5-6,9,11,15H2,1-4H3,(H2,34,35,36).

What are the key properties of [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate?

[1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate has a molecular weight of 542.57 g/mol, XLogP of 6.69, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-dihydroxy-6-oxo-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate is sourced from PubChem (CID 69213529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).