methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate

C55H72N4O5 — CID 135850392

About methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate

methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate (PubChem CID 135850392) has the molecular formula C55H72N4O5 and a molecular weight of 869.20 g/mol. Its IUPAC name is methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate
• PubChem CID: 135850392
• Molecular Formula: C55H72N4O5
• Molecular Weight: 869.20 g/mol
• Exact Mass: 868.55
• IUPAC Name: methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C(C(=O)OC)/C(=C4/N=C(/C=c5\[nH]/c(c(C=C)c5C)=C\2)C(C)=C4CCC(=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C3=N1
• InChI: InChI=1S/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13-14,28-34,51,56,61H,1-2,15-27H2,3-12H3/b42-28-,46-29-,47-30-,52-50-
• InChIKey: BHNUREVBINMXPO-RTTBYIFTSA-N
• XLogP: 11.54
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.20
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate?

The IUPAC name of methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate (CID 135850392) is methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate.

What is the SMILES notation for methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate?

The canonical SMILES for methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C(C(=O)OC)/C(=C4/N=C(/C=c5\[nH]/c(c(C=C)c5C)=C\2)C(C)=C4CCC(=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C3=N1.

What is the InChIKey of methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate?

The InChIKey is BHNUREVBINMXPO-RTTBYIFTSA-N. The full InChI is InChI=1S/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13-14,28-34,51,56,61H,1-2,15-27H2,3-12H3/b42-28-,46-29-,47-30-,52-50-.

What are the key properties of methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate?

methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate has a molecular weight of 869.20 g/mol, XLogP of 11.54, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11,16-bis(ethenyl)-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadecoxy)propyl]-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-dodecaene-3-carboxylate is sourced from PubChem (CID 135850392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).