methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C40H50N4O5 — CID 155928362

About methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 155928362) has the molecular formula C40H50N4O5 and a molecular weight of 666.86 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 155928362
• Molecular Formula: C40H50N4O5
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.38
• IUPAC Name: methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: CCc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(O)OCC=C(C)C)[C@@H]1C
• InChI: InChI=1S/C40H50N4O5/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27/h14,16-18,22,26,33,36,41-45H,10-13,15H2,1-9H3/b28-17-,29-16-,32-18-,37-35-/t22-,26-,33?,36+/m0/s1
• InChIKey: GSAVXGVVQUCJBX-VRXACPRCSA-N
• XLogP: 5.37
• TPSA: 132.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 155928362) is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is CCc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(O)OCC=C(C)C)[C@@H]1C.

What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is GSAVXGVVQUCJBX-VRXACPRCSA-N. The full InChI is InChI=1S/C40H50N4O5/c1-10-24-20(5)27-16-29-22(7)26(12-13-33(45)49-15-14-19(3)4)37(43-29)35-36(40(47)48-9)39(46)34-23(8)30(44-38(34)35)18-32-25(11-2)21(6)28(42-32)17-31(24)41-27/h14,16-18,22,26,33,36,41-45H,10-13,15H2,1-9H3/b28-17-,29-16-,32-18-,37-35-/t22-,26-,33?,36+/m0/s1.

What are the key properties of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 666.86 g/mol, XLogP of 5.37, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-22-[3-hydroxy-3-(3-methylbut-2-enoxy)propyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 155928362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).