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

C36H33N3O6 — CID 6641226

About (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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 6641226) has the molecular formula C36H33N3O6 and a molecular weight of 603.68 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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: 6641226
• Molecular Formula: C36H33N3O6
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.24
• IUPAC Name: (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCc4ccccc4)cc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]2C1=O
• InChI: InChI=1S/C36H33N3O6/c1-21-22(2)33(42)36(3)28(32(21)41)19-29-26(16-17-37-34(43)38(35(44)39(29)37)24-12-8-5-9-13-24)31(36)27-15-14-25(18-30(27)40)45-20-23-10-6-4-7-11-23/h4-16,18,28-29,31,40H,17,19-20H2,1-3H3/t28-,29+,31+,36+/m0/s1
• InChIKey: GYMGGSNKURYLQM-XGDHVFAPSA-N
• XLogP: 4.86
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.86
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-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641226) is (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3ccc(OCc4ccccc4)cc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]2C1=O.

What is the InChIKey of (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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 GYMGGSNKURYLQM-XGDHVFAPSA-N. The full InChI is InChI=1S/C36H33N3O6/c1-21-22(2)33(42)36(3)28(32(21)41)19-29-26(16-17-37-34(43)38(35(44)39(29)37)24-12-8-5-9-13-24)31(36)27-15-14-25(18-30(27)40)45-20-23-10-6-4-7-11-23/h4-16,18,28-29,31,40H,17,19-20H2,1-3H3/t28-,29+,31+,36+/m0/s1.

What are the key properties of (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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 603.68 g/mol, XLogP of 4.86, 5 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-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-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 6641226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).