octadecyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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

C54H78N4O4 — CID 177434580

About octadecyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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 177434580) has the molecular formula C54H78N4O4 and a molecular weight of 847.24 g/mol. Its IUPAC name is octadecyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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: 177434580
• Molecular Formula: C54H78N4O4
• Molecular Weight: 847.24 g/mol
• Exact Mass: 846.60
• IUPAC Name: octadecyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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(=C4CC)/C=C3\N=C(/C=C4\N=C(C(C)=C4C(C)O)/C(C)=C(\N2)[C@H]1C)C(C)=C3CCC
• InChI: InChI=1S/C54H78N4O4/c1-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-62-48(61)29-28-41-35(5)51-37(7)52-36(6)49(38(8)59)46(57-52)32-43-34(4)40(27-10-2)45(55-43)33-44-39(11-3)50-47(60)31-42(53(41)58-51)54(50)56-44/h32-33,35,38,41,58-60H,9-31H2,1-8H3/b45-33-,46-32-,51-37-,53-42-/t35-,38?,41-/m0/s1
• InChIKey: PPQCPJUEVBWTGC-ACDWRZDTSA-N
• XLogP: 13.79
• TPSA: 115.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.24
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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 177434580) is octadecyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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(=C4CC)/C=C3\N=C(/C=C4\N=C(C(C)=C4C(C)O)/C(C)=C(\N2)[C@H]1C)C(C)=C3CCC.

What is the InChIKey of octadecyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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 PPQCPJUEVBWTGC-ACDWRZDTSA-N. The full InChI is InChI=1S/C54H78N4O4/c1-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-62-48(61)29-28-41-35(5)51-37(7)52-36(6)49(38(8)59)46(57-52)32-43-34(4)40(27-10-2)45(55-43)33-44-39(11-3)50-47(60)31-42(53(41)58-51)54(50)56-44/h32-33,35,38,41,58-60H,9-31H2,1-8H3/b45-33-,46-32-,51-37-,53-42-/t35-,38?,41-/m0/s1.

What are the key properties of octadecyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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 847.24 g/mol, XLogP of 13.79, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-tetramethyl-11-propyl-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 177434580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).