3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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

C49H62N4O4 — CID 163159843

About 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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

3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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 163159843) has the molecular formula C49H62N4O4 and a molecular weight of 771.06 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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: 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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: 163159843
• Molecular Formula: C49H62N4O4
• Molecular Weight: 771.06 g/mol
• Exact Mass: 770.48
• IUPAC Name: 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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: CCCC1=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(C)O)=C5C)C(C)C4CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C3=N1
• InChI: InChI=1S/C49H62N4O4/c1-11-14-35-30(6)38-26-43-46(34(10)54)32(8)40(51-43)24-39-31(7)36(19-20-45(56)57-22-21-29(5)18-13-17-28(4)16-12-15-27(2)3)48(52-39)37-23-44(55)47-33(9)41(53-49(37)47)25-42(35)50-38/h15,17,21,24-26,31,34,36,52,54-55H,11-14,16,18-20,22-23H2,1-10H3/b28-17?,29-21?,39-24-,42-25-,43-26-,48-37-
• InChIKey: JGJOWYSQGZNJCF-ZUDDTUAYSA-N
• XLogP: 11.17
• TPSA: 115.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.06
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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 163159843) is 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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 CCCC1=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(C)O)=C5C)C(C)C4CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C3=N1.

What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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 JGJOWYSQGZNJCF-ZUDDTUAYSA-N. The full InChI is InChI=1S/C49H62N4O4/c1-11-14-35-30(6)38-26-43-46(34(10)54)32(8)40(51-43)24-39-31(7)36(19-20-45(56)57-22-21-29(5)18-13-17-28(4)16-12-15-27(2)3)48(52-39)37-23-44(55)47-33(9)41(53-49(37)47)25-42(35)50-38/h15,17,21,24-26,31,34,36,52,54-55H,11-14,16,18-20,22-23H2,1-10H3/b28-17?,29-21?,39-24-,42-25-,43-26-,48-37-.

What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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?

3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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 771.06 g/mol, XLogP of 11.17, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7,11-trimethyldodeca-2,6,10-trienyl 3-[4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-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 163159843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).