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
C55H80N4O5 — CID 139593622
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (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
SMILESCCc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4[C@@H](O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C
InChIInChI=1S/C55H80N4O5/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/h26,28-33,37,41,51,54,56-59,61H,13-25,27H2,1-12H3/b34-26+,43-29-,44-28-,47-30-,52-50-/t32-,33-,37+,41+,51-,54-/m1/s1
InChIKeySYGDXKNWTCKSNL-OAPATTQESA-N
MW877.27 g/mol
LogP10.84
Rot. Bonds20
About 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
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 (PubChem CID 139593622) has the molecular formula C55H80N4O5 and a molecular weight of 877.27 g/mol. Its IUPAC name is 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.
Molecular Properties
| Compound Name | 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 |
|---|---|
| PubChem CID | 139593622 |
| Molecular Formula | C55H80N4O5 |
| Molecular Weight | 877.27 g/mol |
| Exact Mass | 876.61 |
| IUPAC Name | 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 |
| SMILES | CCc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4[C@@H](O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C |
| InChI | InChI=1S/C55H80N4O5/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/h26,28-33,37,41,51,54,56-59,61H,13-25,27H2,1-12H3/b34-26+,43-29-,44-28-,47-30-,52-50-/t32-,33-,37+,41+,51-,54-/m1/s1 |
| InChIKey | SYGDXKNWTCKSNL-OAPATTQESA-N |
| XLogP | 10.84 |
| TPSA | 132.23 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 64 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 877.27 |
| LogP ≤ 5 | 10.84 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4[C@@H](O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is SYGDXKNWTCKSNL-OAPATTQESA-N. The full InChI is InChI=1S/C55H80N4O5/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/h26,28-33,37,41,51,54,56-59,61H,13-25,27H2,1-12H3/b34-26+,43-29-,44-28-,47-30-,52-50-/t32-,33-,37+,41+,51-,54-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 877.27 g/mol, XLogP of 10.84, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139593622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139593622 — identifiers, structure, computed properties (public domain)
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