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

C38H36BrNO3 — CID 98090927

About (1S,8R,15R,19R)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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 98090927) has the molecular formula C38H36BrNO3 and a molecular weight of 634.61 g/mol. Its IUPAC name is (1S,8R,15R,19R)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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: 98090927
• Molecular Formula: C38H36BrNO3
• Molecular Weight: 634.61 g/mol
• Exact Mass: 633.19
• IUPAC Name: (1S,8R,15R,19R)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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: CC(C)(C)c1ccc2c(c1)[C@H]1c3ccc(C(C)(C)C)cc3[C@H]2[C@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C38H36BrNO3/c1-37(2,3)21-7-17-27-29(19-21)31-28-18-8-22(38(4,5)6)20-30(28)32(27)34-33(31)35(41)40(36(34)42)24-11-15-26(16-12-24)43-25-13-9-23(39)10-14-25/h7-20,31-34H,1-6H3/t31-,32+,33-,34-/m1/s1
• InChIKey: DMJUFGURQRTSRO-KMKAFXEASA-N
• XLogP: 9.23
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	9.23
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)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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 98090927) is (1S,8R,15R,19R)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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 CC(C)(C)c1ccc2c(c1)[C@H]1c3ccc(C(C)(C)C)cc3[C@H]2[C@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@H]12.

What is the InChIKey of (1S,8R,15R,19R)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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 DMJUFGURQRTSRO-KMKAFXEASA-N. The full InChI is InChI=1S/C38H36BrNO3/c1-37(2,3)21-7-17-27-29(19-21)31-28-18-8-22(38(4,5)6)20-30(28)32(27)34-33(31)35(41)40(36(34)42)24-11-15-26(16-12-24)43-25-13-9-23(39)10-14-25/h7-20,31-34H,1-6H3/t31-,32+,33-,34-/m1/s1.

What are the key properties of (1S,8R,15R,19R)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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 634.61 g/mol, XLogP of 9.23, 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)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-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 98090927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).