methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C54H76N4O6 — CID 155819235

IUPACmethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
SMILESCCc1c(C)/c2[nH]/c1=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/N/C(=C\c3[nH]c(c(CO)c3C)/C=2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C54H76N4O6/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3/h24,26-28,30-32,35,39,50,55-59H,12-23,25,29H2,1-11H3/b33-24+,42-27-,43-26-,45-28-,51-49-/t31-,32-,35+,39+,50-/m1/s1
InChIKeyPJDSKZFZGKELQF-SCWICCILSA-N
MW877.22 g/mol
LogP9.92
Rot. Bonds20

About methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 155819235) has the molecular formula C54H76N4O6 and a molecular weight of 877.22 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
PubChem CID155819235
Molecular FormulaC54H76N4O6
Molecular Weight877.22 g/mol
Exact Mass876.58
IUPAC Namemethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
SMILESCCc1c(C)/c2[nH]/c1=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/N/C(=C\c3[nH]c(c(CO)c3C)/C=2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C54H76N4O6/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3/h24,26-28,30-32,35,39,50,55-59H,12-23,25,29H2,1-11H3/b33-24+,42-27-,43-26-,45-28-,51-49-/t31-,32-,35+,39+,50-/m1/s1
InChIKeyPJDSKZFZGKELQF-SCWICCILSA-N
XLogP9.92
TPSA149.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.22
LogP ≤ 59.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate with MolForge

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Related Compounds

methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7S,11S)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 124928609
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6E,11R)-3,7,11,15-tetramethylhexadeca-2,6-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 166449397
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(2E,6Z,11R)-3,7,11,15-tetramethylhexadeca-2,6-dienoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 166638118
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R,11R)-3,7,11-trimethyltetradec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 132990884
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42627231
hydroxymethyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 154702497
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-24-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 137331578
methyl (1Z,3R,4S,9Z,13Z,19Z,21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 139593622
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42626728
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7S,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 23641213
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42626977
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-prop-2-enoxypropyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
CID 42627177

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?
The IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 155819235) is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.
What is the SMILES notation for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?
The canonical SMILES for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is CCc1c(C)/c2[nH]/c1=C\c1[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)/C3=C1/N/C(=C\c3[nH]c(c(CO)c3C)/C=2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?
The InChIKey is PJDSKZFZGKELQF-SCWICCILSA-N. The full InChI is InChI=1S/C54H76N4O6/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3/h24,26-28,30-32,35,39,50,55-59H,12-23,25,29H2,1-11H3/b33-24+,42-27-,43-26-,45-28-,51-49-/t31-,32-,35+,39+,50-/m1/s1.
What are the key properties of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?
methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 877.22 g/mol, XLogP of 9.92, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11-ethyl-16-(hydroxymethyl)-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 155819235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).