methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate

C38H42N4O4 — CID 177485129

About methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate

methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate (PubChem CID 177485129) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate
• PubChem CID: 177485129
• Molecular Formula: C38H42N4O4
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.32
• IUPAC Name: methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate
• SMILES: CCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/O)C3CCCC3)/C=C3\N/C(=C4/CC(=O)C5=C(C)/C(=C/C1=N2)N=C54)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C38H42N4O4/c1-7-23-18(2)26-17-31-34(38(45)22-10-8-9-11-22)20(4)28(40-31)15-27-19(3)24(12-13-33(44)46-6)36(41-27)25-14-32(43)35-21(5)29(42-37(25)35)16-30(23)39-26/h15-17,19,22,24,41,45H,7-14H2,1-6H3/b26-17-,27-15-,29-16-,36-25-,38-34-/t19-,24-/m0/s1
• InChIKey: PITMYMUSSGMPML-WKPDHMQSSA-N
• XLogP: 7.37
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate (CID 177485129) is methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate is CCC1=C(C)/C2=C/C3=NC(=C(C)/C3=C(/O)C3CCCC3)/C=C3\N/C(=C4/CC(=O)C5=C(C)/C(=C/C1=N2)N=C54)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate?

The InChIKey is PITMYMUSSGMPML-WKPDHMQSSA-N. The full InChI is InChI=1S/C38H42N4O4/c1-7-23-18(2)26-17-31-34(38(45)22-10-8-9-11-22)20(4)28(40-31)15-27-19(3)24(12-13-33(44)46-6)36(41-27)25-14-32(43)35-21(5)29(42-37(25)35)16-30(23)39-26/h15-17,19,22,24,41,45H,7-14H2,1-6H3/b26-17-,27-15-,29-16-,36-25-,38-34-/t19-,24-/m0/s1.

What are the key properties of methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate?

methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate has a molecular weight of 618.78 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(16Z,21S,22S)-16-[cyclopentyl(hydroxy)methylidene]-11-ethyl-12,17,21,26-tetramethyl-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),17,19-decaen-22-yl]propanoate is sourced from PubChem (CID 177485129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).