methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylmethoxyphenyl)-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

C47H48N4O4 — CID 177401340

About methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-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 177401340) has the molecular formula C47H48N4O4 and a molecular weight of 732.93 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-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: 177401340
• Molecular Formula: C47H48N4O4
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.37
• IUPAC Name: methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylmethoxyphenyl)-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(/c5ccccc5OCc5ccccc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C47H48N4O4/c1-8-30-25(3)35-22-38-31(9-2)26(4)44(50-38)43(33-17-13-14-18-40(33)55-24-29-15-11-10-12-16-29)45-27(5)32(19-20-41(53)54-7)46(51-45)34-21-39(52)42-28(6)36(49-47(34)42)23-37(30)48-35/h10-18,22-23,27,32,51-52H,8-9,19-21,24H2,1-7H3/b37-23-,38-22-,45-43-,46-34-/t27-,32-/m0/s1
• InChIKey: RXAXAVSAWVOETL-HHZMRYFOSA-N
• XLogP: 10.13
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-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 177401340) is methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-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(/c5ccccc5OCc5ccccc5)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-(2-phenylmethoxyphenyl)-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 RXAXAVSAWVOETL-HHZMRYFOSA-N. The full InChI is InChI=1S/C47H48N4O4/c1-8-30-25(3)35-22-38-31(9-2)26(4)44(50-38)43(33-17-13-14-18-40(33)55-24-29-15-11-10-12-16-29)45-27(5)32(19-20-41(53)54-7)46(51-45)34-21-39(52)42-28(6)36(49-47(34)42)23-37(30)48-35/h10-18,22-23,27,32,51-52H,8-9,19-21,24H2,1-7H3/b37-23-,38-22-,45-43-,46-34-/t27-,32-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylmethoxyphenyl)-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-(2-phenylmethoxyphenyl)-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 732.93 g/mol, XLogP of 10.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-phenylmethoxyphenyl)-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 177401340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).