(15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H18N2O5 — CID 1327558

About (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1327558) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 1327558
• Molecular Formula: C26H18N2O5
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.12
• IUPAC Name: (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)c1
• InChI: InChI=1S/C26H18N2O5/c1-14(29)15-7-6-8-16(13-15)27-24(30)22-21-17-9-2-4-11-19(17)26(28(32)33,23(22)25(27)31)20-12-5-3-10-18(20)21/h2-13,21-23H,1H3/t21?,22-,23-,26?/m0/s1
• InChIKey: OHWJYMZSLBMNKV-ZQFKLAOWSA-N
• XLogP: 3.67
• TPSA: 97.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1327558) is (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)c1.

What is the InChIKey of (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is OHWJYMZSLBMNKV-ZQFKLAOWSA-N. The full InChI is InChI=1S/C26H18N2O5/c1-14(29)15-7-6-8-16(13-15)27-24(30)22-21-17-9-2-4-11-19(17)26(28(32)33,23(22)25(27)31)20-12-5-3-10-18(20)21/h2-13,21-23H,1H3/t21?,22-,23-,26?/m0/s1.

What are the key properties of (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 438.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-17-(3-acetylphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 1327558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).