methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate

C33H41F3N4O9S — CID 129014233

About methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate

methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate (PubChem CID 129014233) has the molecular formula C33H41F3N4O9S and a molecular weight of 726.77 g/mol. Its IUPAC name is methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate
• PubChem CID: 129014233
• Molecular Formula: C33H41F3N4O9S
• Molecular Weight: 726.77 g/mol
• Exact Mass: 726.25
• IUPAC Name: methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC3C[C@@H]3[C@H]1CCCCCc1nc3ccc(OS(=O)(=O)C(F)(F)F)cc3nc1O2
• InChI: InChI=1S/C33H41F3N4O9S/c1-32(2,3)27-29(41)40-16-19(15-25(40)30(42)46-4)47-28-23(9-7-5-6-8-20-21-12-17(21)13-26(20)48-31(43)39-27)37-22-11-10-18(14-24(22)38-28)49-50(44,45)33(34,35)36/h10-11,14,17,19-21,25-27H,5-9,12-13,15-16H2,1-4H3,(H,39,43)/t17?,19-,20-,21+,25+,26-,27-/m1/s1
• InChIKey: MSKGXZLNFSSSFZ-ZLKVTFNQSA-N
• XLogP: 4.66
• TPSA: 163.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.77
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate?

The IUPAC name of methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate (CID 129014233) is methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate.

What is the SMILES notation for methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate?

The canonical SMILES for methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CC3C[C@@H]3[C@H]1CCCCCc1nc3ccc(OS(=O)(=O)C(F)(F)F)cc3nc1O2.

What is the InChIKey of methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate?

The InChIKey is MSKGXZLNFSSSFZ-ZLKVTFNQSA-N. The full InChI is InChI=1S/C33H41F3N4O9S/c1-32(2,3)27-29(41)40-16-19(15-25(40)30(42)46-4)47-28-23(9-7-5-6-8-20-21-12-17(21)13-26(20)48-31(43)39-27)37-22-11-10-18(14-24(22)38-28)49-50(44,45)33(34,35)36/h10-11,14,17,19-21,25-27H,5-9,12-13,15-16H2,1-4H3,(H,39,43)/t17?,19-,20-,21+,25+,26-,27-/m1/s1.

What are the key properties of methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate?

methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate has a molecular weight of 726.77 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,18R,19S,23R,27S,30S)-27-tert-butyl-25,28-dioxo-7-(trifluoromethylsulfonyloxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate is sourced from PubChem (CID 129014233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).