[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate

C55H78N4O6 — CID 166593851

About [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate (PubChem CID 166593851) has the molecular formula C55H78N4O6 and a molecular weight of 891.25 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate.

Molecular Properties

• Compound Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate
• PubChem CID: 166593851
• Molecular Formula: C55H78N4O6
• Molecular Weight: 891.25 g/mol
• Exact Mass: 890.59
• IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1CO
• InChI: InChI=1S/C55H78N4O6/c1-12-38-36(9)43-28-47-41(30-60)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(59-47)50-51(55(63)64-11)54(62)49-37(10)44(58-53(49)50)29-46-39(13-2)35(8)42(56-46)27-45(38)57-43/h12,25,27-29,31-33,40-41,51,55-60,63H,1,13-24,26,30H2,2-11H3/b34-25+,42-27-,46-29-,47-28-,52-50-/t32-,33-,40+,41+,51-,55?/m1/s1
• InChIKey: QTZGRDYEYPVPJK-FXOPZVDHSA-N
• XLogP: 9.84
• TPSA: 152.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.25
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate?

The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate (CID 166593851) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate.

What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate?

The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate is C=Cc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1CO.

What is the InChIKey of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate?

The InChIKey is QTZGRDYEYPVPJK-FXOPZVDHSA-N. The full InChI is InChI=1S/C55H78N4O6/c1-12-38-36(9)43-28-47-41(30-60)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(59-47)50-51(55(63)64-11)54(62)49-37(10)44(58-53(49)50)29-46-39(13-2)35(8)42(56-46)27-45(38)57-43/h12,25,27-29,31-33,40-41,51,55-60,63H,1,13-24,26,30H2,2-11H3/b34-25+,42-27-,46-29-,47-28-,52-50-/t32-,33-,40+,41+,51-,55?/m1/s1.

What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate?

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate has a molecular weight of 891.25 g/mol, XLogP of 9.84, 22 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-21-(hydroxymethyl)-12,17,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate is sourced from PubChem (CID 166593851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).