4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide

C39H49N5O3 — CID 148660362

About 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide

4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide (PubChem CID 148660362) has the molecular formula C39H49N5O3 and a molecular weight of 635.85 g/mol. Its IUPAC name is 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide.

Molecular Properties

• Compound Name: 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide
• PubChem CID: 148660362
• Molecular Formula: C39H49N5O3
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.38
• IUPAC Name: 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide
• 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)=C5C)C(C)C4CCCC(=O)NCCCCCCO)C3=N1
• InChI: InChI=1S/C39H49N5O3/c1-7-26-23(4)31-18-29-21(2)22(3)30(41-29)19-32-24(5)27(13-12-14-36(47)40-15-10-8-9-11-16-45)38(43-32)28-17-35(46)37-25(6)33(44-39(28)37)20-34(26)42-31/h18-20,24,27,43,45-46H,7-17H2,1-6H3,(H,40,47)/b29-18-,32-19-,34-20-,38-28-
• InChIKey: PSIPGLOTGODBCZ-JSHPIBHHSA-N
• XLogP: 7.52
• TPSA: 118.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide?

The IUPAC name of 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide (CID 148660362) is 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide.

What is the SMILES notation for 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide?

The canonical SMILES for 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide 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)=C5C)C(C)C4CCCC(=O)NCCCCCCO)C3=N1.

What is the InChIKey of 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide?

The InChIKey is PSIPGLOTGODBCZ-JSHPIBHHSA-N. The full InChI is InChI=1S/C39H49N5O3/c1-7-26-23(4)31-18-29-21(2)22(3)30(41-29)19-32-24(5)27(13-12-14-36(47)40-15-10-8-9-11-16-45)38(43-32)28-17-35(46)37-25(6)33(44-39(28)37)20-34(26)42-31/h18-20,24,27,43,45-46H,7-17H2,1-6H3,(H,40,47)/b29-18-,32-19-,34-20-,38-28-.

What are the key properties of 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide?

4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide has a molecular weight of 635.85 g/mol, XLogP of 7.52, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(11-ethyl-4-hydroxy-12,16,17,21,26-pentamethyl-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)-N-(6-hydroxyhexyl)butanamide is sourced from PubChem (CID 148660362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).