methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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

C40H42N4O4S — CID 137251499

About methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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 137251499) has the molecular formula C40H42N4O4S and a molecular weight of 674.87 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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: 137251499
• Molecular Formula: C40H42N4O4S
• Molecular Weight: 674.87 g/mol
• Exact Mass: 674.29
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(CSc2ccc(OC)cc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C40H42N4O4S/c1-8-26-20(2)31-17-35-29(19-49-25-11-9-24(47-6)10-12-25)22(4)30(42-35)16-32-21(3)27(13-14-37(46)48-7)39(43-32)28-15-36(45)38-23(5)33(44-40(28)38)18-34(26)41-31/h9-12,16-18,21,27,43,45H,8,13-15,19H2,1-7H3/b32-16-,34-18-,35-17-,39-28-/t21-,27-/m0/s1
• InChIKey: AUFGDTIIBQWRII-DSWRZPHJSA-N
• XLogP: 8.41
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.87
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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 137251499) is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(CSc2ccc(OC)cc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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 AUFGDTIIBQWRII-DSWRZPHJSA-N. The full InChI is InChI=1S/C40H42N4O4S/c1-8-26-20(2)31-17-35-29(19-49-25-11-9-24(47-6)10-12-25)22(4)30(42-35)16-32-21(3)27(13-14-37(46)48-7)39(43-32)28-15-36(45)38-23(5)33(44-40(28)38)18-34(26)41-31/h9-12,16-18,21,27,43,45H,8,13-15,19H2,1-7H3/b32-16-,34-18-,35-17-,39-28-/t21-,27-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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 674.87 g/mol, XLogP of 8.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(4-methoxyphenyl)sulfanylmethyl]-12,17,21,26-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 137251499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).