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

C28H36N2O10P2 — CID 90769451

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

[3-hydroxy-6-oxo-1-phosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate (PubChem CID 90769451) has the molecular formula C28H36N2O10P2 and a molecular weight of 622.55 g/mol. Its IUPAC name is [3-hydroxy-6-oxo-1-phosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-6-oxo-1-phosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate
• PubChem CID: 90769451
• Molecular Formula: C28H36N2O10P2
• Molecular Weight: 622.55 g/mol
• Exact Mass: 622.18
• IUPAC Name: [3-hydroxy-6-oxo-1-phosphonooxy-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(OP(=O)(O)O)cc(O)cc21
• InChI: InChI=1S/C28H36N2O10P2/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(40-42(36,37)38)27(23)29-26-22(28(30)32)12-7-13-24(26)39-41(33,34)35/h7-8,10,12-14,16-17,29,31H,5-6,9,11,15H2,1-4H3,(H2,33,34,35)(H2,36,37,38)
• InChIKey: DOIPXCNRTBPWGQ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 186.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [3-hydroxy-6-oxo-1-phosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate?

The IUPAC name of [3-hydroxy-6-oxo-1-phosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate (CID 90769451) is [3-hydroxy-6-oxo-1-phosphonooxy-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 [3-hydroxy-6-oxo-1-phosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate?

The canonical SMILES for [3-hydroxy-6-oxo-1-phosphonooxy-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(OP(=O)(O)O)cc(O)cc21.

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

The InChIKey is DOIPXCNRTBPWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O10P2/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(40-42(36,37)38)27(23)29-26-22(28(30)32)12-7-13-24(26)39-41(33,34)35/h7-8,10,12-14,16-17,29,31H,5-6,9,11,15H2,1-4H3,(H2,33,34,35)(H2,36,37,38).

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

[3-hydroxy-6-oxo-1-phosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate has a molecular weight of 622.55 g/mol, XLogP of 6.46, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-6-oxo-1-phosphonooxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)-11H-benzo[b][1,4]benzodiazepin-10-yl] dihydrogen phosphate is sourced from PubChem (CID 90769451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).