3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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

C34H36N6O3 — CID 136825648

About 3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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 136825648) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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: 136825648
• Molecular Formula: C34H36N6O3
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.28
• IUPAC Name: 3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C([C@H]2CCN=N2)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1
• InChI: InChI=1S/C34H36N6O3/c1-6-19-15(2)23-14-28-31(22-9-10-35-40-22)17(4)25(37-28)12-24-16(3)20(7-8-30(42)43)33(38-24)21-11-29(41)32-18(5)26(39-34(21)32)13-27(19)36-23/h12-14,16,20,22,38,41H,6-11H2,1-5H3,(H,42,43)/b24-12-,27-13-,28-14-,33-21-/t16-,20-,22+/m0/s1
• InChIKey: NQOSDADOOKFGBO-ROAFLRKFSA-N
• XLogP: 6.75
• TPSA: 131.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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 136825648) is 3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C([C@H]2CCN=N2)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.

What is the InChIKey of 3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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 NQOSDADOOKFGBO-ROAFLRKFSA-N. The full InChI is InChI=1S/C34H36N6O3/c1-6-19-15(2)23-14-28-31(22-9-10-35-40-22)17(4)25(37-28)12-24-16(3)20(7-8-30(42)43)33(38-24)21-11-29(41)32-18(5)26(39-34(21)32)13-27(19)36-23/h12-14,16,20,22,38,41H,6-11H2,1-5H3,(H,42,43)/b24-12-,27-13-,28-14-,33-21-/t16-,20-,22+/m0/s1.

What are the key properties of 3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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 576.70 g/mol, XLogP of 6.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-16-[(3R)-4,5-dihydro-3H-pyrazol-3-yl]-11-ethyl-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 136825648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).