[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate

C53H68N4O3 — CID 136791481

About [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate (PubChem CID 136791481) has the molecular formula C53H68N4O3 and a molecular weight of 809.15 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate
• PubChem CID: 136791481
• Molecular Formula: C53H68N4O3
• Molecular Weight: 809.15 g/mol
• Exact Mass: 808.53
• IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate
• SMILES: C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N=C(/C=2)C(C)=C5/C=C/C(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C53H68N4O3/c1-12-39-35(8)43-28-45-37(10)41(23-24-50(59)60-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(56-45)42-27-49(58)51-38(11)46(57-53(42)51)30-48-40(13-2)36(9)44(55-48)29-47(39)54-43/h12,23-25,28-33,54,58H,1,13-22,26-27H2,2-11H3/b24-23+,34-25+,43-28-,47-29-,48-30-,52-42-/t32-,33-/m1/s1
• InChIKey: LGHLKASFPDGLMQ-OCQZEORHSA-N
• XLogP: 12.06
• TPSA: 99.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.15
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate?

The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate (CID 136791481) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate.

What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate?

The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate is C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N=C(/C=2)C(C)=C5/C=C/C(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(CC)=C1C.

What is the InChIKey of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate?

The InChIKey is LGHLKASFPDGLMQ-OCQZEORHSA-N. The full InChI is InChI=1S/C53H68N4O3/c1-12-39-35(8)43-28-45-37(10)41(23-24-50(59)60-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(56-45)42-27-49(58)51-38(11)46(57-53(42)51)30-48-40(13-2)36(9)44(55-48)29-47(39)54-43/h12,23-25,28-33,54,58H,1,13-22,26-27H2,2-11H3/b24-23+,34-25+,43-28-,47-29-,48-30-,52-42-/t32-,33-/m1/s1.

What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate?

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate has a molecular weight of 809.15 g/mol, XLogP of 12.06, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (E)-3-(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),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoate is sourced from PubChem (CID 136791481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).