ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

C28H21NO5 — CID 30398195

About ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (PubChem CID 30398195) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• PubChem CID: 30398195
• Molecular Formula: C28H21NO5
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.14
• IUPAC Name: ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• SMILES: CCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C28H21NO5/c1-2-34-27(33)18-11-5-8-14-21(18)29-25(31)23-22-16-9-3-6-12-19(16)28(15-30,24(23)26(29)32)20-13-7-4-10-17(20)22/h3-15,22-24H,2H2,1H3/t22?,23-,24-,28?/m1/s1
• InChIKey: VDSDYVBOSXCLEC-MSRUFZRRSA-N
• XLogP: 3.61
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The IUPAC name of ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (CID 30398195) is ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

What is the SMILES notation for ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The canonical SMILES for ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is CCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O.

What is the InChIKey of ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The InChIKey is VDSDYVBOSXCLEC-MSRUFZRRSA-N. The full InChI is InChI=1S/C28H21NO5/c1-2-34-27(33)18-11-5-8-14-21(18)29-25(31)23-22-16-9-3-6-12-19(16)28(15-30,24(23)26(29)32)20-13-7-4-10-17(20)22/h3-15,22-24H,2H2,1H3/t22?,23-,24-,28?/m1/s1.

What are the key properties of ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate has a molecular weight of 451.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is sourced from PubChem (CID 30398195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).