[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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

C41H40N4O5 — CID 136672899

About [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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

[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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 136672899) has the molecular formula C41H40N4O5 and a molecular weight of 668.79 g/mol. Its IUPAC name is [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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: [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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: 136672899
• Molecular Formula: C41H40N4O5
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.30
• IUPAC Name: [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2OC(=O)c2ccccc2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C41H40N4O5/c1-8-25-20(3)29-18-32-26(9-2)21(4)36(44-32)40(50-41(48)24-13-11-10-12-14-24)37-22(5)27(15-16-34(47)49-7)38(45-37)28-17-33(46)35-23(6)30(43-39(28)35)19-31(25)42-29/h9-14,18-19,22,27,45-46H,2,8,15-17H2,1,3-7H3/b31-19-,32-18-,38-28-,40-37+/t22-,27-/m0/s1
• InChIKey: FUYMNMWOHGADRB-YSIUWPMDSA-N
• XLogP: 7.98
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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 [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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 136672899) is [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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 [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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 [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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 C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2OC(=O)c2ccccc2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C.

What is the InChIKey of [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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 FUYMNMWOHGADRB-YSIUWPMDSA-N. The full InChI is InChI=1S/C41H40N4O5/c1-8-25-20(3)29-18-32-26(9-2)21(4)36(44-32)40(50-41(48)24-13-11-10-12-14-24)37-22(5)27(15-16-34(47)49-7)38(45-37)28-17-33(46)35-23(6)30(43-39(28)35)19-31(25)42-29/h9-14,18-19,22,27,45-46H,2,8,15-17H2,1,3-7H3/b31-19-,32-18-,38-28-,40-37+/t22-,27-/m0/s1.

What are the key properties of [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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?

[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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 668.79 g/mol, XLogP of 7.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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 136672899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).