(2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C31H31N3O6 — CID 6641373

About (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641373) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641373
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: COc1cc(O)ccc1[C@H]1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2C[C@@]2(C)C(=O)C(C)=C(C)C(=O)[C@@]12C
• InChI: InChI=1S/C31H31N3O6/c1-17-18(2)27(37)31(4)25(22-12-11-20(35)15-24(22)40-5)21-13-14-32-28(38)33(19-9-7-6-8-10-19)29(39)34(32)23(21)16-30(31,3)26(17)36/h6-13,15,23,25,35H,14,16H2,1-5H3/t23-,25-,30+,31-/m1/s1
• InChIKey: UAPJITQTHGIXNV-PJAXNWDQSA-N
• XLogP: 3.68
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641373) is (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc(O)ccc1[C@H]1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2C[C@@]2(C)C(=O)C(C)=C(C)C(=O)[C@@]12C.

What is the InChIKey of (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is UAPJITQTHGIXNV-PJAXNWDQSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-17-18(2)27(37)31(4)25(22-12-11-20(35)15-24(22)40-5)21-13-14-32-28(38)33(19-9-7-6-8-10-19)29(39)34(32)23(21)16-30(31,3)26(17)36/h6-13,15,23,25,35H,14,16H2,1-5H3/t23-,25-,30+,31-/m1/s1.

What are the key properties of (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 541.60 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,8R,10R)-2-(4-hydroxy-2-methoxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).