3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid

C36H40N6O3 — CID 135915016

About 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid

3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid (PubChem CID 135915016) has the molecular formula C36H40N6O3 and a molecular weight of 604.76 g/mol. Its IUPAC name is 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid
• PubChem CID: 135915016
• Molecular Formula: C36H40N6O3
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.32
• IUPAC Name: 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid
• SMILES: CCC1=CCNN1C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C36H40N6O3/c1-7-21-11-12-37-42(21)36-20(6)28-14-26-18(4)23(9-10-32(44)45)34(40-26)24-13-31(43)33-19(5)27(41-35(24)33)15-29-22(8-2)17(3)25(38-29)16-30(36)39-28/h11,14-16,18,23,37,40,43H,7-10,12-13H2,1-6H3,(H,44,45)/b26-14-,29-15-,30-16-,34-24-/t18-,23-/m0/s1
• InChIKey: PRDNUZUDZVPCQV-UAIAWNQGSA-N
• XLogP: 6.59
• TPSA: 121.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid?

The IUPAC name of 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid (CID 135915016) is 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid.

What is the SMILES notation for 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid?

The canonical SMILES for 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid is CCC1=CCNN1C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C.

What is the InChIKey of 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid?

The InChIKey is PRDNUZUDZVPCQV-UAIAWNQGSA-N. The full InChI is InChI=1S/C36H40N6O3/c1-7-21-11-12-37-42(21)36-20(6)28-14-26-18(4)23(9-10-32(44)45)34(40-26)24-13-31(43)33-19(5)27(41-35(24)33)15-29-22(8-2)17(3)25(38-29)16-30(36)39-28/h11,14-16,18,23,37,40,43H,7-10,12-13H2,1-6H3,(H,44,45)/b26-14-,29-15-,30-16-,34-24-/t18-,23-/m0/s1.

What are the key properties of 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid?

3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid has a molecular weight of 604.76 g/mol, XLogP of 6.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-11-ethyl-16-(3-ethyl-1,5-dihydropyrazol-2-yl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid is sourced from PubChem (CID 135915016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).