Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate
C54H74N4O6 — CID 155920473
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate
SMILESCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6=C(O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3=CO
InChIInChI=1S/C54H74N4O6/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/h24,26-32,35,39,50,56,58-59,61H,12-23,25H2,1-11H3/b33-24-,40-29?,43-26-,45-28-,46-27-/t31-,32-,35+,39+,50-/m1/s1
InChIKeySREBUPKGRZHORU-VGFXCRHUSA-N
MW875.21 g/mol
LogP12.10
Rot. Bonds19
About Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate
Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate (PubChem CID 155920473) has the molecular formula C54H74N4O6 and a molecular weight of 875.21 g/mol. Its IUPAC name is methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate.
Molecular Properties
| Compound Name | Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate |
|---|---|
| PubChem CID | 155920473 |
| Molecular Formula | C54H74N4O6 |
| Molecular Weight | 875.21 g/mol |
| Exact Mass | 874.56 |
| IUPAC Name | methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate |
| SMILES | CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6=C(O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3=CO |
| InChI | InChI=1S/C54H74N4O6/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/h24,26-32,35,39,50,56,58-59,61H,12-23,25H2,1-11H3/b33-24-,40-29?,43-26-,45-28-,46-27-/t31-,32-,35+,39+,50-/m1/s1 |
| InChIKey | SREBUPKGRZHORU-VGFXCRHUSA-N |
| XLogP | 12.10 |
| TPSA | 150.42 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 64 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 875.21 |
| LogP ≤ 5 | 12.10 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?
The IUPAC name of Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate (CID 155920473) is methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate.
What is the SMILES notation for Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?
The canonical SMILES for Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate is CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6=C(O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3=CO.
What is the InChIKey of Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?
The InChIKey is SREBUPKGRZHORU-VGFXCRHUSA-N. The full InChI is InChI=1S/C54H74N4O6/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/h24,26-32,35,39,50,56,58-59,61H,12-23,25H2,1-11H3/b33-24-,40-29?,43-26-,45-28-,46-27-/t31-,32-,35+,39+,50-/m1/s1.
What are the key properties of Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?
Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate has a molecular weight of 875.21 g/mol, XLogP of 12.10, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(Z,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(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate is sourced from PubChem (CID 155920473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155920473 — identifiers, structure, computed properties (public domain)
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