[4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate

C33H25NO4 — CID 1344411

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

[4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate (PubChem CID 1344411) has the molecular formula C33H25NO4 and a molecular weight of 499.57 g/mol. Its IUPAC name is [4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate.

Molecular Properties

• Compound Name: [4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate
• PubChem CID: 1344411
• Molecular Formula: C33H25NO4
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.18
• IUPAC Name: [4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate
• SMILES: C[C@@]12C(=O)N(c3ccc(OC(=O)Cc4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C33H25NO4/c1-33-29-25-13-7-5-11-23(25)28(24-12-6-8-14-26(24)29)30(33)31(36)34(32(33)37)21-15-17-22(18-16-21)38-27(35)19-20-9-3-2-4-10-20/h2-18,28-30H,19H2,1H3/t28?,29?,30-,33-/m0/s1
• InChIKey: QAUVECHMWMIIJU-GIBRSOSUSA-N
• XLogP: 5.62
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate (CID 1344411) is [4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate.

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

The canonical SMILES for [4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate is C[C@@]12C(=O)N(c3ccc(OC(=O)Cc4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21.

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

The InChIKey is QAUVECHMWMIIJU-GIBRSOSUSA-N. The full InChI is InChI=1S/C33H25NO4/c1-33-29-25-13-7-5-11-23(25)28(24-12-6-8-14-26(24)29)30(33)31(36)34(32(33)37)21-15-17-22(18-16-21)38-27(35)19-20-9-3-2-4-10-20/h2-18,28-30H,19H2,1H3/t28?,29?,30-,33-/m0/s1.

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

[4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate has a molecular weight of 499.57 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] 2-phenylacetate is sourced from PubChem (CID 1344411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).