(1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione

C29H27NO4 — CID 102598089

About (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione

(1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione (PubChem CID 102598089) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione.

Molecular Properties

• Compound Name: (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione
• PubChem CID: 102598089
• Molecular Formula: C29H27NO4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.19
• IUPAC Name: (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione
• SMILES: CC1=CC(=O)[C@@]23C(=O)N(c4ccc(C)cc4)C4=C(C(=O)CC(C)(C)C4)[C@@H]2c2ccccc2[C@H]3O1
• InChI: InChI=1S/C29H27NO4/c1-16-9-11-18(12-10-16)30-21-14-28(3,4)15-22(31)24(21)25-19-7-5-6-8-20(19)26-29(25,27(30)33)23(32)13-17(2)34-26/h5-13,25-26H,14-15H2,1-4H3/t25-,26+,29+/m0/s1
• InChIKey: HNGIRJYSYIMLSK-IWVFXYMLSA-N
• XLogP: 5.31
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione?

The IUPAC name of (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione (CID 102598089) is (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione.

What is the SMILES notation for (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione?

The canonical SMILES for (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione is CC1=CC(=O)[C@@]23C(=O)N(c4ccc(C)cc4)C4=C(C(=O)CC(C)(C)C4)[C@@H]2c2ccccc2[C@H]3O1.

What is the InChIKey of (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione?

The InChIKey is HNGIRJYSYIMLSK-IWVFXYMLSA-N. The full InChI is InChI=1S/C29H27NO4/c1-16-9-11-18(12-10-16)30-21-14-28(3,4)15-22(31)24(21)25-19-7-5-6-8-20(19)26-29(25,27(30)33)23(32)13-17(2)34-26/h5-13,25-26H,14-15H2,1-4H3/t25-,26+,29+/m0/s1.

What are the key properties of (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione?

(1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione has a molecular weight of 453.54 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,13S)-4,17,17-trimethyl-20-(4-methylphenyl)-5-oxa-20-azapentacyclo[11.8.0.01,6.07,12.014,19]henicosa-3,7,9,11,14(19)-pentaene-2,15,21-trione is sourced from PubChem (CID 102598089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).