15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate

C31H35NO6-2 — CID 73149975

About 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate

15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate (PubChem CID 73149975) has the molecular formula C31H35NO6-2 and a molecular weight of 517.62 g/mol. Its IUPAC name is 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate.

Molecular Properties

• Compound Name: 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
• PubChem CID: 73149975
• Molecular Formula: C31H35NO6-2
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.25
• IUPAC Name: 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
• SMILES: CC(C)C1=CC23CCC4C(C)(C(=O)[O-])CCCC4(C)C2CC1C1C(=O)N(c2cccc(C(=O)[O-])c2)C(=O)C13
• InChI: InChI=1S/C31H37NO6/c1-16(2)20-15-31-12-9-21-29(3,10-6-11-30(21,4)28(37)38)22(31)14-19(20)23-24(31)26(34)32(25(23)33)18-8-5-7-17(13-18)27(35)36/h5,7-8,13,15-16,19,21-24H,6,9-12,14H2,1-4H3,(H,35,36)(H,37,38)/p-2
• InChIKey: HBJMDWSNDUDODD-UHFFFAOYSA-L
• XLogP: 2.73
• TPSA: 117.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?

The IUPAC name of 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate (CID 73149975) is 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate.

What is the SMILES notation for 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?

The canonical SMILES for 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate is CC(C)C1=CC23CCC4C(C)(C(=O)[O-])CCCC4(C)C2CC1C1C(=O)N(c2cccc(C(=O)[O-])c2)C(=O)C13.

What is the InChIKey of 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?

The InChIKey is HBJMDWSNDUDODD-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37NO6/c1-16(2)20-15-31-12-9-21-29(3,10-6-11-30(21,4)28(37)38)22(31)14-19(20)23-24(31)26(34)32(25(23)33)18-8-5-7-17(13-18)27(35)36/h5,7-8,13,15-16,19,21-24H,6,9-12,14H2,1-4H3,(H,35,36)(H,37,38)/p-2.

What are the key properties of 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?

15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3-carboxylatophenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate is sourced from PubChem (CID 73149975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).