methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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

C55H70N4O5 — CID 136671086

About methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 136671086) has the molecular formula C55H70N4O5 and a molecular weight of 867.19 g/mol. Its IUPAC name is methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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: 136671086
• Molecular Formula: C55H70N4O5
• Molecular Weight: 867.19 g/mol
• Exact Mass: 866.53
• IUPAC Name: methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/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/C55H70N4O5/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/h13,24-26,28-33,51,56,61H,1,14-23,27H2,2-12H3/b25-24+,34-26+,42-28-,46-29-,47-30-,52-50-/t32-,33-,51-/m1/s1
• InChIKey: SLGBGAOLIGRXOY-HGDMZBHOSA-N
• XLogP: 11.46
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.19
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 136671086) is methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/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 methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 SLGBGAOLIGRXOY-HGDMZBHOSA-N. The full InChI is InChI=1S/C55H70N4O5/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/h13,24-26,28-33,51,56,61H,1,14-23,27H2,2-12H3/b25-24+,34-26+,42-28-,46-29-,47-30-,52-50-/t32-,33-,51-/m1/s1.

What are the key properties of methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 867.19 g/mol, XLogP of 11.46, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-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 136671086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).