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

C34H29N3O6 — CID 6640832

About (2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-13-methyl-3,6-diphenyl-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-3-methoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6640832) has the molecular formula C34H29N3O6 and a molecular weight of 575.62 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-13-methyl-3,6-diphenyl-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-3-methoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6640832
• Molecular Formula: C34H29N3O6
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.21
• IUPAC Name: (2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: COc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O
• InChI: InChI=1S/C34H29N3O6/c1-35-32(41)36-17-16-22-26(37(36)33(35)42)19-25-30(39)24(20-10-5-3-6-11-20)18-28(38)34(25,21-12-7-4-8-13-21)29(22)23-14-9-15-27(43-2)31(23)40/h3-16,18,25-26,29,40H,17,19H2,1-2H3/t25-,26+,29+,34-/m0/s1
• InChIKey: MBXBSWQQSHCIBU-FBOYWSNFSA-N
• XLogP: 3.52
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	3.52
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-3-methoxyphenyl)-13-methyl-3,6-diphenyl-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-3-methoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6640832) is (2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-13-methyl-3,6-diphenyl-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-3-methoxyphenyl)-13-methyl-3,6-diphenyl-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-3-methoxyphenyl)-13-methyl-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)C(c4ccccc4)=CC(=O)[C@@]23c2ccccc2)c1O.

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

The InChIKey is MBXBSWQQSHCIBU-FBOYWSNFSA-N. The full InChI is InChI=1S/C34H29N3O6/c1-35-32(41)36-17-16-22-26(37(36)33(35)42)19-25-30(39)24(20-10-5-3-6-11-20)18-28(38)34(25,21-12-7-4-8-13-21)29(22)23-14-9-15-27(43-2)31(23)40/h3-16,18,25-26,29,40H,17,19H2,1-2H3/t25-,26+,29+,34-/m0/s1.

What are the key properties of (2R,3S,8R,10R)-2-(2-hydroxy-3-methoxyphenyl)-13-methyl-3,6-diphenyl-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-3-methoxyphenyl)-13-methyl-3,6-diphenyl-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 575.62 g/mol, XLogP of 3.52, 4 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-3-methoxyphenyl)-13-methyl-3,6-diphenyl-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 6640832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).