[(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate

C67H82N4O7 — CID 135759476

About [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate

[(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate (PubChem CID 135759476) has the molecular formula C67H82N4O7 and a molecular weight of 1055.41 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate.

Molecular Properties

• Compound Name: [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate
• PubChem CID: 135759476
• Molecular Formula: C67H82N4O7
• Molecular Weight: 1055.41 g/mol
• Exact Mass: 1054.62
• IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate
• 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\2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)C(CC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(=O)CCC2=C(C)C(=O)c5ccccc5C2=O)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C67H82N4O7/c1-13-46-41(8)53-34-55-43(10)48(64(70-55)52-33-59(72)63-45(12)56(71-65(52)63)36-58-47(14-2)42(9)54(69-58)35-57(46)68-53)26-29-61(73)77-32-31-40(7)60(28-25-39(6)22-18-21-38(5)20-17-19-37(3)4)78-62(74)30-27-49-44(11)66(75)50-23-15-16-24-51(50)67(49)76/h13,15-16,23-24,31,34-39,43,48,60,70,72H,1,14,17-22,25-30,32-33H2,2-12H3/b40-31+,55-34-,57-35-,58-36-,64-52-/t38-,39-,43+,48+,60?/m1/s1
• InChIKey: OLJHJCUAUBDAFS-RDRTVYBOSA-N
• XLogP: 15.25
• TPSA: 156.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.41
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate?

The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate (CID 135759476) is [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate.

What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate?

The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate 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\2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)C(CC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(=O)CCC2=C(C)C(=O)c5ccccc5C2=O)C4=N3)C(CC)=C1C.

What is the InChIKey of [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate?

The InChIKey is OLJHJCUAUBDAFS-RDRTVYBOSA-N. The full InChI is InChI=1S/C67H82N4O7/c1-13-46-41(8)53-34-55-43(10)48(64(70-55)52-33-59(72)63-45(12)56(71-65(52)63)36-58-47(14-2)42(9)54(69-58)35-57(46)68-53)26-29-61(73)77-32-31-40(7)60(28-25-39(6)22-18-21-38(5)20-17-19-37(3)4)78-62(74)30-27-49-44(11)66(75)50-23-15-16-24-51(50)67(49)76/h13,15-16,23-24,31,34-39,43,48,60,70,72H,1,14,17-22,25-30,32-33H2,2-12H3/b40-31+,55-34-,57-35-,58-36-,64-52-/t38-,39-,43+,48+,60?/m1/s1.

What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate?

[(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate has a molecular weight of 1055.41 g/mol, XLogP of 15.25, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,7R,11R)-3,7,11,15-tetramethyl-4-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propanoyloxy]hexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-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-22-yl]propanoate is sourced from PubChem (CID 135759476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).