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

C38H31NO6 — CID 98279040

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

phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate (PubChem CID 98279040) has the molecular formula C38H31NO6 and a molecular weight of 597.67 g/mol. Its IUPAC name is phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate.

Molecular Properties

• Compound Name: phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate
• PubChem CID: 98279040
• Molecular Formula: C38H31NO6
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.22
• IUPAC Name: phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate
• SMILES: O=C(Oc1ccccc1)c1ccccc1OC(=O)C1CCC(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)CC1
• InChI: InChI=1S/C38H31NO6/c40-35-33-31-25-12-4-5-13-26(25)32(28-15-7-6-14-27(28)31)34(33)36(41)39(35)23-20-18-22(19-21-23)37(42)45-30-17-9-8-16-29(30)38(43)44-24-10-2-1-3-11-24/h1-17,22-23,31-34H,18-21H2/t22?,23?,31?,32?,33-,34+
• InChIKey: LHOOCKUZSCXURE-DDITYYJHSA-N
• XLogP: 6.26
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate (CID 98279040) is phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate.

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

The canonical SMILES for phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate is O=C(Oc1ccccc1)c1ccccc1OC(=O)C1CCC(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)CC1.

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

The InChIKey is LHOOCKUZSCXURE-DDITYYJHSA-N. The full InChI is InChI=1S/C38H31NO6/c40-35-33-31-25-12-4-5-13-26(25)32(28-15-7-6-14-27(28)31)34(33)36(41)39(35)23-20-18-22(19-21-23)37(42)45-30-17-9-8-16-29(30)38(43)44-24-10-2-1-3-11-24/h1-17,22-23,31-34H,18-21H2/t22?,23?,31?,32?,33-,34+.

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

phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate has a molecular weight of 597.67 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate is sourced from PubChem (CID 98279040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).