(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid

C32H40FN3O6 — CID 162255444

About (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid

(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid (PubChem CID 162255444) has the molecular formula C32H40FN3O6 and a molecular weight of 581.69 g/mol. Its IUPAC name is (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid.

Molecular Properties

• Compound Name: (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid
• PubChem CID: 162255444
• Molecular Formula: C32H40FN3O6
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.29
• IUPAC Name: (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1CC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCCc2nc3ccc(F)cc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
• InChI: InChI=1S/C32H40FN3O6/c1-32(2,3)22-15-28(37)42-27-12-17-11-21(17)20(27)7-5-4-6-8-24-29(35-25-13-18(33)9-10-23(25)34-24)41-19-14-26(31(39)40)36(16-19)30(22)38/h9-10,13,17,19-22,26-27H,4-8,11-12,14-16H2,1-3H3,(H,39,40)/t17-,19+,20+,21-,22+,26-,27+/m0/s1
• InChIKey: DMHNOMPTVHHXSG-IUFBBUAUSA-N
• XLogP: 4.94
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid?

The IUPAC name of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid (CID 162255444) is (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid.

What is the SMILES notation for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid?

The canonical SMILES for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid is CC(C)(C)[C@@H]1CC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCCc2nc3ccc(F)cc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.

What is the InChIKey of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid?

The InChIKey is DMHNOMPTVHHXSG-IUFBBUAUSA-N. The full InChI is InChI=1S/C32H40FN3O6/c1-32(2,3)22-15-28(37)42-27-12-17-11-21(17)20(27)7-5-4-6-8-24-29(35-25-13-18(33)9-10-23(25)34-24)41-19-14-26(31(39)40)36(16-19)30(22)38/h9-10,13,17,19-22,26-27H,4-8,11-12,14-16H2,1-3H3,(H,39,40)/t17-,19+,20+,21-,22+,26-,27+/m0/s1.

What are the key properties of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid?

(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid has a molecular weight of 581.69 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-7-fluoro-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid is sourced from PubChem (CID 162255444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).