methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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

C45H55N4O6- — CID 137331578

About methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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 137331578) has the molecular formula C45H55N4O6- and a molecular weight of 747.96 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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: 137331578
• Molecular Formula: C45H55N4O6-
• Molecular Weight: 747.96 g/mol
• Exact Mass: 747.41
• IUPAC Name: methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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: C=Cc1c(C)c2n([O-])c1/C=c1\[nH]/c(c(CC)c1C)=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)CCCC(C)C
• InChI: InChI=1S/C45H55N4O6/c1-11-29-25(6)33-22-37-30(12-2)27(8)36(49(37)53)21-34-26(7)31(16-17-38(50)55-19-18-24(5)15-13-14-23(3)4)42(47-34)40-41(45(52)54-10)44(51)39-28(9)32(48-43(39)40)20-35(29)46-33/h12,18,20-23,26,31,41,46-48H,2,11,13-17,19H2,1,3-10H3/q-1/b24-18+,33-22-,34-21-,35-20-,42-40-/t26-,31-,41+/m0/s1
• InChIKey: RZEQHTYPANSACT-BGWOFRJYSA-N
• XLogP: 7.28
• TPSA: 141.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.96
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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 137331578) is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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 C=Cc1c(C)c2n([O-])c1/C=c1\[nH]/c(c(CC)c1C)=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/N/C(=C\2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)CCCC(C)C.

What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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 RZEQHTYPANSACT-BGWOFRJYSA-N. The full InChI is InChI=1S/C45H55N4O6/c1-11-29-25(6)33-22-37-30(12-2)27(8)36(49(37)53)21-34-26(7)31(16-17-38(50)55-19-18-24(5)15-13-14-23(3)4)42(47-34)40-41(45(52)54-10)44(51)39-28(9)32(48-43(39)40)20-35(29)46-33/h12,18,20-23,26,31,41,46-48H,2,11,13-17,19H2,1,3-10H3/q-1/b24-18+,33-22-,34-21-,35-20-,42-40-/t26-,31-,41+/m0/s1.

What are the key properties of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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 747.96 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-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 137331578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).