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

C30H29N3O6 — CID 6641105

About (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-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)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641105) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-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)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641105
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: CC1=CC(=O)[C@@]2(C)[C@@H](c3ccc(OCc4ccccc4)cc3O)C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]2C1=O
• InChI: InChI=1S/C30H29N3O6/c1-17-13-25(35)30(2)22(27(17)36)15-23-20(11-12-32-28(37)31(3)29(38)33(23)32)26(30)21-10-9-19(14-24(21)34)39-16-18-7-5-4-6-8-18/h4-11,13-14,22-23,26,34H,12,15-16H2,1-3H3/t22-,23+,26+,30-/m0/s1
• InChIKey: HLZIYJDUVURRMA-MCDAWBGDSA-N
• XLogP: 3.02
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.02
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)-3,6,13-trimethyl-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)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641105) is (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-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)-3,6,13-trimethyl-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)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is CC1=CC(=O)[C@@]2(C)[C@@H](c3ccc(OCc4ccccc4)cc3O)C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]2C1=O.

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

The InChIKey is HLZIYJDUVURRMA-MCDAWBGDSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-17-13-25(35)30(2)22(27(17)36)15-23-20(11-12-32-28(37)31(3)29(38)33(23)32)26(30)21-10-9-19(14-24(21)34)39-16-18-7-5-4-6-8-18/h4-11,13-14,22-23,26,34H,12,15-16H2,1-3H3/t22-,23+,26+,30-/m0/s1.

What are the key properties of (2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-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)-3,6,13-trimethyl-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 527.58 g/mol, XLogP of 3.02, 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-4-phenylmethoxyphenyl)-3,6,13-trimethyl-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 6641105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).