octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate

C108H144N10O8 — CID 177414391

About octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate

octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate (PubChem CID 177414391) has the molecular formula C108H144N10O8 and a molecular weight of 1710.40 g/mol. Its IUPAC name is octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate.

Molecular Properties

• Compound Name: octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate
• PubChem CID: 177414391
• Molecular Formula: C108H144N10O8
• Molecular Weight: 1710.40 g/mol
• Exact Mass: 1709.12
• IUPAC Name: octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CC[C@@H]1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)[C@H]1C)C(C)=C4CNC(=O)c1ccc(C(=O)NCC2=C(C)C4=N/C2=C\C2=N/C(=C\C5=C(C)C6=C(O)C/C(=C7/N/C(=C\4)[C@@H](C)[C@@H]7CCC(=O)OCCCCCCCCCCCCCCCCCC)C6=N5)C(CC)=C2C)cc1)C(C)=C3CC
• InChI: InChI=1S/C108H144N10O8/c1-13-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-55-125-99(121)53-51-79-69(7)89-59-85-71(9)83(95(113-85)61-87-67(5)77(15-3)93(111-87)63-91-73(11)101-97(119)57-81(103(79)115-89)105(101)117-91)65-109-107(123)75-47-49-76(50-48-75)108(124)110-66-84-72(10)86-60-90-70(8)80(52-54-100(122)126-56-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-14-2)104(116-90)82-58-98(120)102-74(12)92(118-106(82)102)64-94-78(16-4)68(6)88(112-94)62-96(84)114-86/h47-50,59-64,69-70,79-80,115-116,119-120H,13-46,51-58,65-66H2,1-12H3,(H,109,123)(H,110,124)/b89-59-,90-60-,93-63-,94-64-,95-61-,96-62-,103-81-,104-82-/t69-,70-,79-,80-/m0/s1
• InChIKey: GMQWJZIDPHOFHR-UWRMYYFVSA-N
• XLogP: 25.66
• TPSA: 249.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.40
LogP ≤ 5	25.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate?

The IUPAC name of octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate (CID 177414391) is octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate.

What is the SMILES notation for octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate?

The canonical SMILES for octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CC[C@@H]1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)[C@H]1C)C(C)=C4CNC(=O)c1ccc(C(=O)NCC2=C(C)C4=N/C2=C\C2=N/C(=C\C5=C(C)C6=C(O)C/C(=C7/N/C(=C\4)[C@@H](C)[C@@H]7CCC(=O)OCCCCCCCCCCCCCCCCCC)C6=N5)C(CC)=C2C)cc1)C(C)=C3CC.

What is the InChIKey of octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate?

The InChIKey is GMQWJZIDPHOFHR-UWRMYYFVSA-N. The full InChI is InChI=1S/C108H144N10O8/c1-13-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-55-125-99(121)53-51-79-69(7)89-59-85-71(9)83(95(113-85)61-87-67(5)77(15-3)93(111-87)63-91-73(11)101-97(119)57-81(103(79)115-89)105(101)117-91)65-109-107(123)75-47-49-76(50-48-75)108(124)110-66-84-72(10)86-60-90-70(8)80(52-54-100(122)126-56-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-14-2)104(116-90)82-58-98(120)102-74(12)92(118-106(82)102)64-94-78(16-4)68(6)88(112-94)62-96(84)114-86/h47-50,59-64,69-70,79-80,115-116,119-120H,13-46,51-58,65-66H2,1-12H3,(H,109,123)(H,110,124)/b89-59-,90-60-,93-63-,94-64-,95-61-,96-62-,103-81-,104-82-/t69-,70-,79-,80-/m0/s1.

What are the key properties of octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate?

octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate has a molecular weight of 1710.40 g/mol, XLogP of 25.66, 48 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 3-[(21S,22S)-11-ethyl-16-[[[4-[[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-octadecoxy-3-oxopropyl)-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-16-yl]methylcarbamoyl]benzoyl]amino]methyl]-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]propanoate is sourced from PubChem (CID 177414391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).