Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
C40H48N4O6 — CID 155928364
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
SMILESCCc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(/c(=C\O)c3CC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C
InChIInChI=1S/C40H48N4O6/c1-9-23-20(5)27-15-28-21(6)25(11-12-33(46)50-14-13-19(3)4)37(43-28)35-36(40(48)49-8)39(47)34-22(7)29(44-38(34)35)16-31-24(10-2)26(18-45)32(42-31)17-30(23)41-27/h13,15-18,21,25,36-37,41-45H,9-12,14H2,1-8H3/b26-18-,28-15-,29-16-,32-17-/t21-,25-,36+,37?/m0/s1
InChIKeyCALVOXLHDACLQQ-WSQDZXKESA-N
MW680.85 g/mol
LogP3.37
Rot. Bonds8
About Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (PubChem CID 155928364) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.
Molecular Properties
| Compound Name | Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate |
|---|---|
| PubChem CID | 155928364 |
| Molecular Formula | C40H48N4O6 |
| Molecular Weight | 680.85 g/mol |
| Exact Mass | 680.36 |
| IUPAC Name | methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate |
| SMILES | CCc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(/c(=C\O)c3CC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C |
| InChI | InChI=1S/C40H48N4O6/c1-9-23-20(5)27-15-28-21(6)25(11-12-33(46)50-14-13-19(3)4)37(43-28)35-36(40(48)49-8)39(47)34-22(7)29(44-38(34)35)16-31-24(10-2)26(18-45)32(42-31)17-30(23)41-27/h13,15-18,21,25,36-37,41-45H,9-12,14H2,1-8H3/b26-18-,28-15-,29-16-,32-17-/t21-,25-,36+,37?/m0/s1 |
| InChIKey | CALVOXLHDACLQQ-WSQDZXKESA-N |
| XLogP | 3.37 |
| TPSA | 149.30 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 680.85 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?
The IUPAC name of Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (CID 155928364) is methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.
What is the SMILES notation for Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?
The canonical SMILES for Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is CCc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(/c(=C\O)c3CC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C.
What is the InChIKey of Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?
The InChIKey is CALVOXLHDACLQQ-WSQDZXKESA-N. The full InChI is InChI=1S/C40H48N4O6/c1-9-23-20(5)27-15-28-21(6)25(11-12-33(46)50-14-13-19(3)4)37(43-28)35-36(40(48)49-8)39(47)34-22(7)29(44-38(34)35)16-31-24(10-2)26(18-45)32(42-31)17-30(23)41-27/h13,15-18,21,25,36-37,41-45H,9-12,14H2,1-8H3/b26-18-,28-15-,29-16-,32-17-/t21-,25-,36+,37?/m0/s1.
What are the key properties of Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?
Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate has a molecular weight of 680.85 g/mol, XLogP of 3.37, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 155928364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155928364 — identifiers, structure, computed properties (public domain)
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