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

C33H35NO3 — CID 98169691

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

(1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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 98169691) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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: (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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: 98169691
• Molecular Formula: C33H35NO3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.26
• IUPAC Name: (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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: COc1ccc(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/C33H35NO3/c1-32(2,3)18-8-14-22-24(16-18)26-23-15-9-19(33(4,5)6)17-25(23)27(22)29-28(26)30(35)34(31(29)36)20-10-12-21(37-7)13-11-20/h8-17,26-29H,1-7H3/t26-,27+,28-,29-/m0/s1
• InChIKey: BQXXFDYUKWXKBC-CRNKYVSFSA-N
• XLogP: 6.69
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	6.69
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 (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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 (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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 98169691) is (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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 (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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 (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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 COc1ccc(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 (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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 BQXXFDYUKWXKBC-CRNKYVSFSA-N. The full InChI is InChI=1S/C33H35NO3/c1-32(2,3)18-8-14-22-24(16-18)26-23-15-9-19(33(4,5)6)17-25(23)27(22)29-28(26)30(35)34(31(29)36)20-10-12-21(37-7)13-11-20/h8-17,26-29H,1-7H3/t26-,27+,28-,29-/m0/s1.

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

(1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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 493.65 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8S,15S,19S)-4,11-ditert-butyl-17-(4-methoxyphenyl)-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 98169691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).