methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C40H42IN5O4 — CID 177422039

About methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 177422039) has the molecular formula C40H42IN5O4 and a molecular weight of 783.71 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 177422039
• Molecular Formula: C40H42IN5O4
• Molecular Weight: 783.71 g/mol
• Exact Mass: 783.23
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/C)C5=N/C(=C\2)C(C(CI)Oc2ccncc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C40H42IN5O4/c1-8-25-19(2)28-17-31-35(33(18-41)50-24-11-13-42-14-12-24)22(5)38(45-31)23(6)37-20(3)26(9-10-34(48)49-7)39(46-37)27-15-32(47)36-21(4)29(44-40(27)36)16-30(25)43-28/h11-14,16-17,20,26,33,46-47H,8-10,15,18H2,1-7H3/b30-16-,31-17-,37-23-,39-27-/t20-,26-,33?/m0/s1
• InChIKey: GMWKDAXTYFMXPT-PQKFHZNLSA-N
• XLogP: 8.28
• TPSA: 117.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.71
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 177422039) is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/C)C5=N/C(=C\2)C(C(CI)Oc2ccncc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is GMWKDAXTYFMXPT-PQKFHZNLSA-N. The full InChI is InChI=1S/C40H42IN5O4/c1-8-25-19(2)28-17-31-35(33(18-41)50-24-11-13-42-14-12-24)22(5)38(45-31)23(6)37-20(3)26(9-10-34(48)49-7)39(46-37)27-15-32(47)36-21(4)29(44-40(27)36)16-30(25)43-28/h11-14,16-17,20,26,33,46-47H,8-10,15,18H2,1-7H3/b30-16-,31-17-,37-23-,39-27-/t20-,26-,33?/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 783.71 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(2-iodo-1-pyridin-4-yloxyethyl)-12,17,19,21,26-pentamethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 177422039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).