methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate

C55H76N4O5 — CID 171902218

IUPACmethyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate
SMILESC=Cc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CC)c1C)/C=c1\[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)C=3C1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(/C=2)N1
InChIInChI=1S/C55H76N4O5/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/h13,26,28-33,37,44,51,56-59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,45-30-,46-29-/t32-,33-,37+,44?,51-/m1/s1
InChIKeyUPCZBSXZCWFOMF-DAGZETPDSA-N
MW873.24 g/mol
LogP8.96
Rot. Bonds20

About methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate

methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate (PubChem CID 171902218) has the molecular formula C55H76N4O5 and a molecular weight of 873.24 g/mol. Its IUPAC name is methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate
PubChem CID171902218
Molecular FormulaC55H76N4O5
Molecular Weight873.24 g/mol
Exact Mass872.58
IUPAC Namemethyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate
SMILESC=Cc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CC)c1C)/C=c1\[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)C=3C1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(/C=2)N1
InChIInChI=1S/C55H76N4O5/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/h13,26,28-33,37,44,51,56-59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,45-30-,46-29-/t32-,33-,37+,44?,51-/m1/s1
InChIKeyUPCZBSXZCWFOMF-DAGZETPDSA-N
XLogP8.96
TPSA129.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.24
LogP ≤ 58.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate?
The IUPAC name of methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate (CID 171902218) is methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate.
What is the SMILES notation for methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate?
The canonical SMILES for methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate is C=Cc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CC)c1C)/C=c1\[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)C=3C1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(/C=2)N1.
What is the InChIKey of methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate?
The InChIKey is UPCZBSXZCWFOMF-DAGZETPDSA-N. The full InChI is InChI=1S/C55H76N4O5/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/h13,26,28-33,37,44,51,56-59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,45-30-,46-29-/t32-,33-,37+,44?,51-/m1/s1.
What are the key properties of methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate?
methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate has a molecular weight of 873.24 g/mol, XLogP of 8.96, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,8Z,14Z,18Z,21S)-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(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate is sourced from PubChem (CID 171902218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).