methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate

C38H42N4O5 — CID 163126231

About methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate

methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate (PubChem CID 163126231) has the molecular formula C38H42N4O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate
• PubChem CID: 163126231
• Molecular Formula: C38H42N4O5
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.32
• IUPAC Name: methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate
• SMILES: CCC1=C2C(=O)C/C3=C4/N=C(/C(C)=C5\N=C(/C=C6\N=C(/C=C/1N=C23)C(CC(C)C)=C6C=O)C([C@H](C)O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC
• InChI: InChI=1S/C38H42N4O5/c1-9-22-27-14-28-24(12-17(2)3)26(16-43)29(39-28)15-30-33(21(7)44)19(5)36(41-30)20(6)35-18(4)23(10-11-32(46)47-8)37(42-35)25-13-31(45)34(22)38(25)40-27/h14-18,21,23,44H,9-13H2,1-8H3/b27-14-,28-14-,29-15-,30-15-,35-20-,36-20-,37-25-/t18-,21-,23-/m0/s1
• InChIKey: DKEMHTHVRWKIIY-QPBWRBTKSA-N
• XLogP: 6.24
• TPSA: 130.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate (CID 163126231) is methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate is CCC1=C2C(=O)C/C3=C4/N=C(/C(C)=C5\N=C(/C=C6\N=C(/C=C/1N=C23)C(CC(C)C)=C6C=O)C([C@H](C)O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC.

What is the InChIKey of methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate?

The InChIKey is DKEMHTHVRWKIIY-QPBWRBTKSA-N. The full InChI is InChI=1S/C38H42N4O5/c1-9-22-27-14-28-24(12-17(2)3)26(16-43)29(39-28)15-30-33(21(7)44)19(5)36(41-30)20(6)35-18(4)23(10-11-32(46)47-8)37(42-35)25-13-31(45)34(22)38(25)40-27/h14-18,21,23,44H,9-13H2,1-8H3/b27-14-,28-14-,29-15-,30-15-,35-20-,36-20-,37-25-/t18-,21-,23-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate?

methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate has a molecular weight of 634.78 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-26-ethyl-12-formyl-16-[(1S)-1-hydroxyethyl]-17,19,21-trimethyl-11-(2-methylpropyl)-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate is sourced from PubChem (CID 163126231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).