3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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

C45H56N4O5 — CID 171121315

About 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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 171121315) has the molecular formula C45H56N4O5 and a molecular weight of 732.97 g/mol. Its IUPAC name is 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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: 171121315
• Molecular Formula: C45H56N4O5
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.43
• IUPAC Name: 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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: CCCC/C=C/CCCCCCCC(=O)OC1=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/C45H56N4O5/c1-7-9-10-11-12-13-14-15-16-17-18-19-41(53)54-45-29(6)36-23-34-27(4)31(20-21-40(51)52)43(48-34)32-22-39(50)42-28(5)35(49-44(32)42)24-37-30(8-2)26(3)33(46-37)25-38(45)47-36/h11-12,23-25,27,31,48,50H,7-10,13-22H2,1-6H3,(H,51,52)/b12-11+,34-23-,37-24-,38-25-,43-32-/t27-,31-/m0/s1
• InChIKey: XMDVMLZUJQMKND-AWJAOQRHSA-N
• XLogP: 10.50
• TPSA: 132.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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 171121315) is 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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 CCCC/C=C/CCCCCCCC(=O)OC1=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-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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 XMDVMLZUJQMKND-AWJAOQRHSA-N. The full InChI is InChI=1S/C45H56N4O5/c1-7-9-10-11-12-13-14-15-16-17-18-19-41(53)54-45-29(6)36-23-34-27(4)31(20-21-40(51)52)43(48-34)32-22-39(50)42-28(5)35(49-44(32)42)24-37-30(8-2)26(3)33(46-37)25-38(45)47-36/h11-12,23-25,27,31,48,50H,7-10,13-22H2,1-6H3,(H,51,52)/b12-11+,34-23-,37-24-,38-25-,43-32-/t27-,31-/m0/s1.

What are the key properties of 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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 732.97 g/mol, XLogP of 10.50, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-tetradec-9-enoyl]oxy-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 171121315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).