(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid

C30H41N3O8 — CID 123586962

About (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid

(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid (PubChem CID 123586962) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid.

Molecular Properties

• Compound Name: (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid
• PubChem CID: 123586962
• Molecular Formula: C30H41N3O8
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid
• SMILES: CC1(C)CCC=CCOc2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1
• InChI: InChI=1S/C30H41N3O8/c1-29(2,3)24-25(34)33-16-20(14-22(33)26(35)36)41-28(38)32-15-19-10-9-11-23(21(19)17-32)39-13-8-6-7-12-30(4,5)18-40-27(37)31-24/h6,8-11,20,22,24H,7,12-18H2,1-5H3,(H,31,37)(H,35,36)/t20-,22?,24-/m1/s1
• InChIKey: CPLIDXDYMKTJNY-YQNXBIPGSA-N
• XLogP: 4.09
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.09
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 (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid?

The IUPAC name of (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid (CID 123586962) is (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid.

What is the SMILES notation for (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid?

The canonical SMILES for (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid is CC1(C)CCC=CCOc2cccc3c2CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.

What is the InChIKey of (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid?

The InChIKey is CPLIDXDYMKTJNY-YQNXBIPGSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-29(2,3)24-25(34)33-16-20(14-22(33)26(35)36)41-28(38)32-15-19-10-9-11-23(21(19)17-32)39-13-8-6-7-12-30(4,5)18-40-27(37)31-24/h6,8-11,20,22,24H,7,12-18H2,1-5H3,(H,31,37)(H,35,36)/t20-,22?,24-/m1/s1.

What are the key properties of (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid?

(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid has a molecular weight of 571.67 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid is sourced from PubChem (CID 123586962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).