(1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C34H28N4O6 — CID 6640818

About (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640818) has the molecular formula C34H28N4O6 and a molecular weight of 588.62 g/mol. Its IUPAC name is (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640818
• Molecular Formula: C34H28N4O6
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.20
• IUPAC Name: (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2C1=COc2ccc(O)cc2C1
• InChI: InChI=1S/C34H28N4O6/c1-34-26(30(40)36(31(34)41)22-8-4-2-5-9-22)18-27-25(29(34)21-16-20-17-24(39)12-13-28(20)44-19-21)14-15-35-32(42)37(33(43)38(27)35)23-10-6-3-7-11-23/h2-14,17,19,26-27,29,39H,15-16,18H2,1H3/t26-,27+,29-,34+/m0/s1
• InChIKey: CAJVZFVFZBELFF-DDRNAOHYSA-N
• XLogP: 3.72
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640818) is (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2C1=COc2ccc(O)cc2C1.

What is the InChIKey of (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is CAJVZFVFZBELFF-DDRNAOHYSA-N. The full InChI is InChI=1S/C34H28N4O6/c1-34-26(30(40)36(31(34)41)22-8-4-2-5-9-22)18-27-25(29(34)21-16-20-17-24(39)12-13-28(20)44-19-21)14-15-35-32(42)37(33(43)38(27)35)23-10-6-3-7-11-23/h2-14,17,19,26-27,29,39H,15-16,18H2,1H3/t26-,27+,29-,34+/m0/s1.

What are the key properties of (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 588.62 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6640818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).