2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid

C28H34N2O6 — CID 110147926

About 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid

2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid (PubChem CID 110147926) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid
• PubChem CID: 110147926
• Molecular Formula: C28H34N2O6
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid
• SMILES: CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(CC(=O)Nc4ccccc4C(=O)O)CC[C@H]3O[C@@H]21
• InChI: InChI=1S/C28H34N2O6/c1-4-34-23-11-7-9-19-25-20(28(2,3)36-26(19)23)14-17-15-30(13-12-22(17)35-25)16-24(31)29-21-10-6-5-8-18(21)27(32)33/h5-11,17,20,22,25H,4,12-16H2,1-3H3,(H,29,31)(H,32,33)/t17-,20-,22-,25+/m1/s1
• InChIKey: CHXGKYPNSMGISD-KJFBJOSPSA-N
• XLogP: 4.36
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid (CID 110147926) is 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid is CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(CC(=O)Nc4ccccc4C(=O)O)CC[C@H]3O[C@@H]21.

What is the InChIKey of 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid?

The InChIKey is CHXGKYPNSMGISD-KJFBJOSPSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-4-34-23-11-7-9-19-25-20(28(2,3)36-26(19)23)14-17-15-30(13-12-22(17)35-25)16-24(31)29-21-10-6-5-8-18(21)27(32)33/h5-11,17,20,22,25H,4,12-16H2,1-3H3,(H,29,31)(H,32,33)/t17-,20-,22-,25+/m1/s1.

What are the key properties of 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid?

2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid has a molecular weight of 494.59 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 110147926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).