methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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

C40H42N4O3 — CID 136744706

About methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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 136744706) has the molecular formula C40H42N4O3 and a molecular weight of 626.80 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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: 136744706
• Molecular Formula: C40H42N4O3
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.33
• IUPAC Name: methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccccc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C40H42N4O3/c1-8-25-20(3)29-18-32-26(9-2)21(4)37(43-32)36(24-13-11-10-12-14-24)38-22(5)27(15-16-34(46)47-7)39(44-38)28-17-33(45)35-23(6)30(42-40(28)35)19-31(25)41-29/h10-14,18-19,22,27,44-45H,8-9,15-17H2,1-7H3/b31-19-,32-18-,38-36-,39-28-/t22-,27-/m0/s1
• InChIKey: RGMBMNOVTDISMK-MMIYUCKWSA-N
• XLogP: 8.55
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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 136744706) is methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccccc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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 RGMBMNOVTDISMK-MMIYUCKWSA-N. The full InChI is InChI=1S/C40H42N4O3/c1-8-25-20(3)29-18-32-26(9-2)21(4)37(43-32)36(24-13-11-10-12-14-24)38-22(5)27(15-16-34(46)47-7)39(44-38)28-17-33(45)35-23(6)30(42-40(28)35)19-31(25)41-29/h10-14,18-19,22,27,44-45H,8-9,15-17H2,1-7H3/b31-19-,32-18-,38-36-,39-28-/t22-,27-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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 626.80 g/mol, XLogP of 8.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-phenyl-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 136744706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).