methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate

C55H72N4O6 — CID 162801441

About methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate

methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate (PubChem CID 162801441) has the molecular formula C55H72N4O6 and a molecular weight of 885.20 g/mol. Its IUPAC name is methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate
• PubChem CID: 162801441
• Molecular Formula: C55H72N4O6
• Molecular Weight: 885.20 g/mol
• Exact Mass: 884.55
• IUPAC Name: methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate
• SMILES: C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=N/C(=C\C6=N/C(=C/C1=N2)C(C)=C6CC)C(C)=C5C1OOC41C(=O)OC)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3C
• InChI: InChI=1S/C55H72N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)63-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53-55(50,65-64-53)54(61)62-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,53H,1,14-25,27H2,2-12H3/b34-26?,42-28-,43-29+,44-28-,45-30-,46-29+,47-30-,51-50+
• InChIKey: KYNYKHQLJCCCDE-VJBJTDIGSA-N
• XLogP: 12.49
• TPSA: 120.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.20
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate?

The IUPAC name of methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate (CID 162801441) is methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate.

What is the SMILES notation for methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate?

The canonical SMILES for methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate is C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=N/C(=C\C6=N/C(=C/C1=N2)C(C)=C6CC)C(C)=C5C1OOC41C(=O)OC)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C3C.

What is the InChIKey of methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate?

The InChIKey is KYNYKHQLJCCCDE-VJBJTDIGSA-N. The full InChI is InChI=1S/C55H72N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)63-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53-55(50,65-64-53)54(61)62-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,53H,1,14-25,27H2,2-12H3/b34-26?,42-28-,43-29+,44-28-,45-30-,46-29+,47-30-,51-50+.

What are the key properties of methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate?

methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate has a molecular weight of 885.20 g/mol, XLogP of 12.49, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 18-ethenyl-13-ethyl-14,19,23,28-tetramethyl-24-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-4,5-dioxa-9,25,26,27-tetrazaheptacyclo[20.2.1.17,10.112,15.117,20.02,8.03,6]octacosa-1,7(28),8,10,12(27),13,15,17(26),18,20,22(25)-undecaene-3-carboxylate is sourced from PubChem (CID 162801441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).