methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C42H39F3N6O3 — CID 137098749

About methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 137098749) has the molecular formula C42H39F3N6O3 and a molecular weight of 732.81 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 137098749
• Molecular Formula: C42H39F3N6O3
• Molecular Weight: 732.81 g/mol
• Exact Mass: 732.30
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(c2cc(C(F)(F)F)nn2-c2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C42H39F3N6O3/c1-7-25-20(2)28-18-33-38(34-19-36(42(43,44)45)50-51(34)24-11-9-8-10-12-24)22(4)30(47-33)16-29-21(3)26(13-14-37(53)54-6)40(48-29)27-15-35(52)39-23(5)31(49-41(27)39)17-32(25)46-28/h8-12,16-19,21,26,48,52H,7,13-15H2,1-6H3/b29-16-,32-17-,33-18-,40-27-/t21-,26-/m0/s1
• InChIKey: DMXBUKACPUWGNL-KERVDTJWSA-N
• XLogP: 8.97
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.81
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 137098749) is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(c2cc(C(F)(F)F)nn2-c2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is DMXBUKACPUWGNL-KERVDTJWSA-N. The full InChI is InChI=1S/C42H39F3N6O3/c1-7-25-20(2)28-18-33-38(34-19-36(42(43,44)45)50-51(34)24-11-9-8-10-12-24)22(4)30(47-33)16-29-21(3)26(13-14-37(53)54-6)40(48-29)27-15-35(52)39-23(5)31(49-41(27)39)17-32(25)46-28/h8-12,16-19,21,26,48,52H,7,13-15H2,1-6H3/b29-16-,32-17-,33-18-,40-27-/t21-,26-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 732.81 g/mol, XLogP of 8.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 137098749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).