methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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

C36H42N4O4 — CID 163126133

About methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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

methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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 163126133) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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: methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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: 163126133
• Molecular Formula: C36H42N4O4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.32
• IUPAC Name: methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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: CCC1=C2/C=C3\N=C(/C=C4\N=C(C(C)=C4C(C)O)/C(C)=C4\N/C(=C5/CC(O)=C1C5=N2)C(CCC(=O)OC)C4C)C(C)=C3CC
• InChI: InChI=1S/C36H42N4O4/c1-9-21-16(3)25-14-28-31(20(7)41)18(5)34(39-28)19(6)33-17(4)23(11-12-30(43)44-8)35(40-33)24-13-29(42)32-22(10-2)27(38-36(24)32)15-26(21)37-25/h14-15,17,20,23,40-42H,9-13H2,1-8H3/b26-15-,28-14-,33-19-,35-24-
• InChIKey: KFGVHLJPXALCMG-QUPJCBRYSA-N
• XLogP: 6.77
• TPSA: 115.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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 methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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 163126133) is methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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 methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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 methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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 CCC1=C2/C=C3\N=C(/C=C4\N=C(C(C)=C4C(C)O)/C(C)=C4\N/C(=C5/CC(O)=C1C5=N2)C(CCC(=O)OC)C4C)C(C)=C3CC.

What is the InChIKey of methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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 KFGVHLJPXALCMG-QUPJCBRYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-9-21-16(3)25-14-28-31(20(7)41)18(5)34(39-28)19(6)33-17(4)23(11-12-30(43)44-8)35(40-33)24-13-29(42)32-22(10-2)27(38-36(24)32)15-26(21)37-25/h14-15,17,20,23,40-42H,9-13H2,1-8H3/b26-15-,28-14-,33-19-,35-24-.

What are the key properties of methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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?

methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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 594.76 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[11,26-diethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,19,21-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 163126133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).