methyl 3-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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

C33H34N4O4 — CID 177463911

About methyl 3-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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 177463911) has the molecular formula C33H34N4O4 and a molecular weight of 552.66 g/mol. Its IUPAC name is methyl 3-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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: 177463911
• Molecular Formula: C33H34N4O4
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.26
• IUPAC Name: methyl 3-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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)/C=C3\N/C(=C4/CC(=[18O])C5=C(C)/C(=C/C1=N2)N=C54)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C33H34N4O4/c1-7-19-15(2)24-12-28-22(14-38)17(4)23(35-28)11-25-16(3)20(8-9-30(40)41-6)32(36-25)21-10-29(39)31-18(5)26(37-33(21)31)13-27(19)34-24/h11-14,16,20,36,38H,7-10H2,1-6H3/b22-14+,24-12-,25-11-,26-13-,32-21-/t16-,20-/m0/s1/i39+2
• InChIKey: GTYBBKAVINMTMZ-OZKQUIMESA-N
• XLogP: 5.81
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	5.81
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-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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 177463911) is methyl 3-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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)/C=C3\N/C(=C4/CC(=[18O])C5=C(C)/C(=C/C1=N2)N=C54)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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 GTYBBKAVINMTMZ-OZKQUIMESA-N. The full InChI is InChI=1S/C33H34N4O4/c1-7-19-15(2)24-12-28-22(14-38)17(4)23(35-28)11-25-16(3)20(8-9-30(40)41-6)32(36-25)21-10-29(39)31-18(5)26(37-33(21)31)13-27(19)34-24/h11-14,16,20,36,38H,7-10H2,1-6H3/b22-14+,24-12-,25-11-,26-13-,32-21-/t16-,20-/m0/s1/i39+2.

What are the key properties of methyl 3-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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 552.66 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)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 177463911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).