(15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

C31H29NO5 — CID 27868362

About (15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

(15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (PubChem CID 27868362) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

Molecular Properties

• Compound Name: (15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
• PubChem CID: 27868362
• Molecular Formula: C31H29NO5
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.20
• IUPAC Name: (15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
• SMILES: CCCCCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H29NO5/c1-2-3-4-9-18-37-20-16-14-19(15-17-20)32-28(33)26-25-21-10-5-7-12-23(21)31(30(35)36,27(26)29(32)34)24-13-8-6-11-22(24)25/h5-8,10-17,25-27H,2-4,9,18H2,1H3,(H,35,36)/t25?,26-,27-,31?/m1/s1
• InChIKey: NJTHHGPXTZRHLG-JDLUJFQQSA-N
• XLogP: 5.28
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (CID 27868362) is (15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

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

The canonical SMILES for (15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is CCCCCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@H]3C2=O)cc1.

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

The InChIKey is NJTHHGPXTZRHLG-JDLUJFQQSA-N. The full InChI is InChI=1S/C31H29NO5/c1-2-3-4-9-18-37-20-16-14-19(15-17-20)32-28(33)26-25-21-10-5-7-12-23(21)31(30(35)36,27(26)29(32)34)24-13-8-6-11-22(24)25/h5-8,10-17,25-27H,2-4,9,18H2,1H3,(H,35,36)/t25?,26-,27-,31?/m1/s1.

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

(15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-17-(4-hexoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is sourced from PubChem (CID 27868362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).