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

C56H78N4O5 — CID 86577529

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

[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate (PubChem CID 86577529) has the molecular formula C56H78N4O5 and a molecular weight of 887.26 g/mol. Its IUPAC name is [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate.

Molecular Properties

• Compound Name: [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate
• PubChem CID: 86577529
• Molecular Formula: C56H78N4O5
• Molecular Weight: 887.26 g/mol
• Exact Mass: 886.60
• IUPAC Name: [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)C5C(=O)C4CC(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C
• InChI: InChI=1S/C56H78N4O5/c1-13-40-36(8)44-29-46-38(10)42(24-25-50(61)65-27-26-35(7)23-17-22-34(6)21-16-20-33(5)19-15-18-32(3)4)54(59-46)53-43(28-51(62)64-12)56(63)52-39(11)47(60-55(52)53)31-49-41(14-2)37(9)45(58-49)30-48(40)57-44/h13,26,29-34,38-39,42-43,52,57-58H,1,14-25,27-28H2,2-12H3/b35-26+,44-29-,45-30-,46-29-,47-31-,48-30-,49-31-,54-53-/t33-,34-,38-,39?,42-,43?,52?/m0/s1
• InChIKey: PQHNNDJEIASDKW-JWXREIDUSA-N
• XLogP: 13.85
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.26
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate?

The IUPAC name of [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate (CID 86577529) is [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate.

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

The canonical SMILES for [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate is C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)C5C(=O)C4CC(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C.

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

The InChIKey is PQHNNDJEIASDKW-JWXREIDUSA-N. The full InChI is InChI=1S/C56H78N4O5/c1-13-40-36(8)44-29-46-38(10)42(24-25-50(61)65-27-26-35(7)23-17-22-34(6)21-16-20-33(5)19-15-18-32(3)4)54(59-46)53-43(28-51(62)64-12)56(63)52-39(11)47(60-55(52)53)31-49-41(14-2)37(9)45(58-49)30-48(40)57-44/h13,26,29-34,38-39,42-43,52,57-58H,1,14-25,27-28H2,2-12H3/b35-26+,44-29-,45-30-,46-29-,47-31-,48-30-,49-31-,54-53-/t33-,34-,38-,39?,42-,43?,52?/m0/s1.

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

[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate has a molecular weight of 887.26 g/mol, XLogP of 13.85, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(21S,22S)-16-ethenyl-11-ethyl-3-(2-methoxy-2-oxoethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),7,9,11,13,15,17,19-nonaen-22-yl]propanoate is sourced from PubChem (CID 86577529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).