methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate

C55H77N5O5 — CID 171902196

About methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate

methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate (PubChem CID 171902196) has the molecular formula C55H77N5O5 and a molecular weight of 888.25 g/mol. Its IUPAC name is methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 171902196
• Molecular Formula: C55H77N5O5
• Molecular Weight: 888.25 g/mol
• Exact Mass: 887.59
• IUPAC Name: methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate
• SMILES: [H]/N=C/c1c(CC)/c2[nH]/c1=C\c1[nH]c(c(C)c1C=C)/C=C1\NC(C3=C4NC(/C=2)C(C)=C4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C
• InChI: InChI=1S/C55H77N5O5/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(59-43)50-51(55(63)64-11)54(62)49-37(10)44(60-53(49)50)28-46-39(13-2)41(30-56)47(58-46)29-45(38)57-42/h12,25,27-33,36,40,44,51-52,56-60H,1,13-24,26H2,2-11H3/b34-25+,43-27-,46-28-,47-29-,56-30+/t32-,33-,36+,40+,44?,51-,52?/m1/s1
• InChIKey: ZGAZZRMHXHADBN-VKRXXOMOSA-N
• XLogP: 9.67
• TPSA: 149.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.25
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate (CID 171902196) is methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate is [H]/N=C/c1c(CC)/c2[nH]/c1=C\c1[nH]c(c(C)c1C=C)/C=C1\NC(C3=C4NC(/C=2)C(C)=C4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C.

What is the InChIKey of methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate?

The InChIKey is ZGAZZRMHXHADBN-VKRXXOMOSA-N. The full InChI is InChI=1S/C55H77N5O5/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(59-43)50-51(55(63)64-11)54(62)49-37(10)44(60-53(49)50)28-46-39(13-2)41(30-56)47(58-46)29-45(38)57-42/h12,25,27-33,36,40,44,51-52,56-60H,1,13-24,26H2,2-11H3/b34-25+,43-27-,46-28-,47-29-,56-30+/t32-,33-,36+,40+,44?,51-,52?/m1/s1.

What are the key properties of methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate?

methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate has a molecular weight of 888.25 g/mol, XLogP of 9.67, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-methanimidoyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 171902196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).