2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid

C23H31NO5 — CID 69415824

About 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid

2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid (PubChem CID 69415824) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid
• PubChem CID: 69415824
• Molecular Formula: C23H31NO5
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.22
• IUPAC Name: 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid
• SMILES: COc1ccc2c3c1OC1C[C@@H](O)C=CC31CCN(CC(C(=O)O)C(C)(C)C)C2
• InChI: InChI=1S/C23H31NO5/c1-22(2,3)16(21(26)27)13-24-10-9-23-8-7-15(25)11-18(23)29-20-17(28-4)6-5-14(12-24)19(20)23/h5-8,15-16,18,25H,9-13H2,1-4H3,(H,26,27)/t15-,16?,18?,23?/m0/s1
• InChIKey: JKNVSOKLIYLYSO-OMLMGHBFSA-N
• XLogP: 2.97
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid (CID 69415824) is 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid is COc1ccc2c3c1OC1C[C@@H](O)C=CC31CCN(CC(C(=O)O)C(C)(C)C)C2.

What is the InChIKey of 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid?

The InChIKey is JKNVSOKLIYLYSO-OMLMGHBFSA-N. The full InChI is InChI=1S/C23H31NO5/c1-22(2,3)16(21(26)27)13-24-10-9-23-8-7-15(25)11-18(23)29-20-17(28-4)6-5-14(12-24)19(20)23/h5-8,15-16,18,25H,9-13H2,1-4H3,(H,26,27)/t15-,16?,18?,23?/m0/s1.

What are the key properties of 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid?

2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid has a molecular weight of 401.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69415824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).