(1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

C34H37NO3 — CID 98169529

About (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

(1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (PubChem CID 98169529) has the molecular formula C34H37NO3 and a molecular weight of 507.67 g/mol. Its IUPAC name is (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
• PubChem CID: 98169529
• Molecular Formula: C34H37NO3
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.28
• IUPAC Name: (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@@H]4c5ccc(C(C)(C)C)cc5[C@H](c5ccc(C(C)(C)C)cc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C34H37NO3/c1-8-38-22-13-11-21(12-14-22)35-31(36)29-27-24-16-10-20(34(5,6)7)18-26(24)28(30(29)32(35)37)23-15-9-19(17-25(23)27)33(2,3)4/h9-18,27-30H,8H2,1-7H3/t27-,28+,29-,30-/m1/s1
• InChIKey: LGVKYMPORKRBLF-GOGZTAQTSA-N
• XLogP: 7.08
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?

The IUPAC name of (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (CID 98169529) is (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.

What is the SMILES notation for (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?

The canonical SMILES for (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is CCOc1ccc(N2C(=O)[C@@H]3[C@@H]4c5ccc(C(C)(C)C)cc5[C@H](c5ccc(C(C)(C)C)cc54)[C@H]3C2=O)cc1.

What is the InChIKey of (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?

The InChIKey is LGVKYMPORKRBLF-GOGZTAQTSA-N. The full InChI is InChI=1S/C34H37NO3/c1-8-38-22-13-11-21(12-14-22)35-31(36)29-27-24-16-10-20(34(5,6)7)18-26(24)28(30(29)32(35)37)23-15-9-19(17-25(23)27)33(2,3)4/h9-18,27-30H,8H2,1-7H3/t27-,28+,29-,30-/m1/s1.

What are the key properties of (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?

(1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione has a molecular weight of 507.67 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R,15R,19R)-4,11-ditert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is sourced from PubChem (CID 98169529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).