(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid

C28H37N3O8 — CID 123730081

About (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid

(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid (PubChem CID 123730081) has the molecular formula C28H37N3O8 and a molecular weight of 543.62 g/mol. Its IUPAC name is (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid.

Molecular Properties

• Compound Name: (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid
• PubChem CID: 123730081
• Molecular Formula: C28H37N3O8
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.26
• IUPAC Name: (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1NC(=O)OCCCCC=CCOc2ccc3c(c2)CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O
• InChI: InChI=1S/C28H37N3O8/c1-28(2,3)23-24(32)31-17-21(14-22(31)25(33)34)39-27(36)30-15-18-9-10-20(13-19(18)16-30)37-11-7-5-4-6-8-12-38-26(35)29-23/h5,7,9-10,13,21-23H,4,6,8,11-12,14-17H2,1-3H3,(H,29,35)(H,33,34)/t21-,22?,23-/m1/s1
• InChIKey: BKHBZJTXNVANQB-OJVMETQDSA-N
• XLogP: 3.45
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid?

The IUPAC name of (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid (CID 123730081) is (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid.

What is the SMILES notation for (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid?

The canonical SMILES for (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)OCCCCC=CCOc2ccc3c(c2)CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O.

What is the InChIKey of (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid?

The InChIKey is BKHBZJTXNVANQB-OJVMETQDSA-N. The full InChI is InChI=1S/C28H37N3O8/c1-28(2,3)23-24(32)31-17-21(14-22(31)25(33)34)39-27(36)30-15-18-9-10-20(13-19(18)16-30)37-11-7-5-4-6-8-12-38-26(35)29-23/h5,7,9-10,13,21-23H,4,6,8,11-12,14-17H2,1-3H3,(H,29,35)(H,33,34)/t21-,22?,23-/m1/s1.

What are the key properties of (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid?

(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid has a molecular weight of 543.62 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid is sourced from PubChem (CID 123730081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).