tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate

C46H52N4O5 — CID 136931440

About tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate

tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate (PubChem CID 136931440) has the molecular formula C46H52N4O5 and a molecular weight of 740.94 g/mol. Its IUPAC name is tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate
• PubChem CID: 136931440
• Molecular Formula: C46H52N4O5
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.39
• IUPAC Name: tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)OC(C)(C)C)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C46H52N4O5/c1-12-29-23(4)32-21-35-38(22(2)3)26(7)42(49-35)40(27-13-15-28(16-14-27)45(53)55-46(8,9)10)41-24(5)30(17-18-37(52)54-11)43(50-41)31-19-36(51)39-25(6)33(48-44(31)39)20-34(29)47-32/h13-16,20-22,24,30,50-51H,12,17-19H2,1-11H3/b34-20-,35-21-,41-40-,43-31-/t24-,30-/m0/s1
• InChIKey: DUGQIJQNMFZEJH-BYUIMOBWSA-N
• XLogP: 9.75
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate?

The IUPAC name of tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate (CID 136931440) is tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate.

What is the SMILES notation for tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate?

The canonical SMILES for tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)OC(C)(C)C)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate?

The InChIKey is DUGQIJQNMFZEJH-BYUIMOBWSA-N. The full InChI is InChI=1S/C46H52N4O5/c1-12-29-23(4)32-21-35-38(22(2)3)26(7)42(49-35)40(27-13-15-28(16-14-27)45(53)55-46(8,9)10)41-24(5)30(17-18-37(52)54-11)43(50-41)31-19-36(51)39-25(6)33(48-44(31)39)20-34(29)47-32/h13-16,20-22,24,30,50-51H,12,17-19H2,1-11H3/b34-20-,35-21-,41-40-,43-31-/t24-,30-/m0/s1.

What are the key properties of tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate?

tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate has a molecular weight of 740.94 g/mol, XLogP of 9.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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]benzoate is sourced from PubChem (CID 136931440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).