methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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

C40H42N4O3S — CID 136711016

About methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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 136711016) has the molecular formula C40H42N4O3S and a molecular weight of 658.87 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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: 136711016
• Molecular Formula: C40H42N4O3S
• Molecular Weight: 658.87 g/mol
• Exact Mass: 658.30
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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\C5=N/C(=C\2)C(C(C)Sc2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C40H42N4O3S/c1-8-26-20(2)29-19-34-37(24(6)48-25-12-10-9-11-13-25)22(4)31(42-34)17-30-21(3)27(14-15-36(46)47-7)39(43-30)28-16-35(45)38-23(5)32(44-40(28)38)18-33(26)41-29/h9-13,17-19,21,24,27,43,45H,8,14-16H2,1-7H3/b30-17-,33-18-,34-19-,39-28-/t21-,24?,27-/m0/s1
• InChIKey: RDGVBCVCSLTVSX-FZZMZDRNSA-N
• XLogP: 8.79
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.87
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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 136711016) is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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\C5=N/C(=C\2)C(C(C)Sc2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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 RDGVBCVCSLTVSX-FZZMZDRNSA-N. The full InChI is InChI=1S/C40H42N4O3S/c1-8-26-20(2)29-19-34-37(24(6)48-25-12-10-9-11-13-25)22(4)31(42-34)17-30-21(3)27(14-15-36(46)47-7)39(43-30)28-16-35(45)38-23(5)32(44-40(28)38)18-33(26)41-29/h9-13,17-19,21,24,27,43,45H,8,14-16H2,1-7H3/b30-17-,33-18-,34-19-,39-28-/t21-,24?,27-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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 658.87 g/mol, XLogP of 8.79, 7 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-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-(1-phenylsulfanylethyl)-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 136711016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).