(1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid

C30H33F5N4O8 — CID 123491073

About (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid

(1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid (PubChem CID 123491073) has the molecular formula C30H33F5N4O8 and a molecular weight of 672.60 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid
• PubChem CID: 123491073
• Molecular Formula: C30H33F5N4O8
• Molecular Weight: 672.60 g/mol
• Exact Mass: 672.22
• IUPAC Name: (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid
• SMILES: CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OCC=CC(F)(F)c2nc3cc(OC(F)(F)F)ccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O
• InChI: InChI=1S/C30H33F5N4O8/c1-28(2,3)23-25(40)39-14-16(13-19(39)26(41)42)45-24-22(36-18-12-15(47-30(33,34)35)8-9-17(18)37-24)29(31,32)10-5-11-44-20-6-4-7-21(20)46-27(43)38-23/h5,8-10,12,16,19-21,23H,4,6-7,11,13-14H2,1-3H3,(H,38,43)(H,41,42)/t16-,19+,20-,21-,23-/m1/s1
• InChIKey: DSFITRBUOCEFRL-WXYBFKHDSA-N
• XLogP: 4.70
• TPSA: 149.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid?

The IUPAC name of (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid (CID 123491073) is (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid.

What is the SMILES notation for (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid?

The canonical SMILES for (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OCC=CC(F)(F)c2nc3cc(OC(F)(F)F)ccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O.

What is the InChIKey of (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid?

The InChIKey is DSFITRBUOCEFRL-WXYBFKHDSA-N. The full InChI is InChI=1S/C30H33F5N4O8/c1-28(2,3)23-25(40)39-14-16(13-19(39)26(41)42)45-24-22(36-18-12-15(47-30(33,34)35)8-9-17(18)37-24)29(31,32)10-5-11-44-20-6-4-7-21(20)46-27(43)38-23/h5,8-10,12,16,19-21,23H,4,6-7,11,13-14H2,1-3H3,(H,38,43)(H,41,42)/t16-,19+,20-,21-,23-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid?

(1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid has a molecular weight of 672.60 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-8-(trifluoromethoxy)-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,14-hexaene-29-carboxylic acid is sourced from PubChem (CID 123491073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).