[4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate

C42H44N4O4 — CID 136931439

About [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate

[4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate (PubChem CID 136931439) has the molecular formula C42H44N4O4 and a molecular weight of 668.84 g/mol. Its IUPAC name is [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate.

Molecular Properties

• Compound Name: [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate
• PubChem CID: 136931439
• Molecular Formula: C42H44N4O4
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.34
• IUPAC Name: [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(OC=O)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(C)=O)C3=N1
• InChI: InChI=1S/C42H44N4O4/c1-9-28-22(5)31-18-34-36(20(2)3)25(8)40(45-34)38(26-11-13-27(14-12-26)50-19-47)39-23(6)29(15-10-21(4)48)41(46-39)30-16-35(49)37-24(7)32(44-42(30)37)17-33(28)43-31/h11-14,17-20,23,29,46,49H,9-10,15-16H2,1-8H3/b33-17-,34-18-,39-38-,41-30-/t23-,29-/m0/s1
• InChIKey: FEOPLSBUFKZFEY-SMWXOECYSA-N
• XLogP: 8.75
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate?

The IUPAC name of [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate (CID 136931439) is [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate.

What is the SMILES notation for [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate?

The canonical SMILES for [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(OC=O)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(C)=O)C3=N1.

What is the InChIKey of [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate?

The InChIKey is FEOPLSBUFKZFEY-SMWXOECYSA-N. The full InChI is InChI=1S/C42H44N4O4/c1-9-28-22(5)31-18-34-36(20(2)3)25(8)40(45-34)38(26-11-13-27(14-12-26)50-19-47)39-23(6)29(15-10-21(4)48)41(46-39)30-16-35(49)37-24(7)32(44-42(30)37)17-33(28)43-31/h11-14,17-20,23,29,46,49H,9-10,15-16H2,1-8H3/b33-17-,34-18-,39-38-,41-30-/t23-,29-/m0/s1.

What are the key properties of [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate?

[4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate has a molecular weight of 668.84 g/mol, XLogP of 8.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxobutyl)-16-propan-2-yl-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-19-yl]phenyl] formate is sourced from PubChem (CID 136931439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).