methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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

C38H44N4O5 — CID 42627177

About methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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 42627177) has the molecular formula C38H44N4O5 and a molecular weight of 636.79 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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: 42627177
• Molecular Formula: C38H44N4O5
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.33
• IUPAC Name: methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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=CCOC(=O)CC[C@@H]1/C2=C3/c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\c3[nH]c(c(C)c3CC)/C=C(\N2)[C@H]1C
• InChI: InChI=1S/C38H44N4O5/c1-9-14-47-31(43)13-12-24-20(6)27-15-25-18(4)22(10-2)29(39-25)16-26-19(5)23(11-3)30(40-26)17-28-21(7)32-36(42-28)33(35(24)41-27)34(37(32)44)38(45)46-8/h9,15-17,20,24,34,39-42H,1,10-14H2,2-8H3/b26-16-,27-15-,30-17-,35-33-/t20-,24-,34+/m0/s1
• InChIKey: PQYOOUJCIIRAPP-OQCMJJKHSA-N
• XLogP: 4.79
• TPSA: 129.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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 42627177) is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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=CCOC(=O)CC[C@@H]1/C2=C3/c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\c3[nH]c(c(C)c3CC)/C=C(\N2)[C@H]1C.

What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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 PQYOOUJCIIRAPP-OQCMJJKHSA-N. The full InChI is InChI=1S/C38H44N4O5/c1-9-14-47-31(43)13-12-24-20(6)27-15-25-18(4)22(10-2)29(39-25)16-26-19(5)23(11-3)30(40-26)17-28-21(7)32-36(42-28)33(35(24)41-27)34(37(32)44)38(45)46-8/h9,15-17,20,24,34,39-42H,1,10-14H2,2-8H3/b26-16-,27-15-,30-17-,35-33-/t20-,24-,34+/m0/s1.

What are the key properties of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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 636.79 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 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-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-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 42627177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).