20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione
C84H90N18O10 — CID 157417340
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione
SMILESCCN1CCOCCn2cc(c3cccnc32)C2=C(C(=O)N(C)C2=O)c2cn(c3ncccc23)CCOCC1.CCN1CCOCCn2cc(c3cccnc32)C2=C(C(=O)NC2=O)c2cn(c3ncccc23)CCOCC1.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCCCNCCCCn1cc2c2cccnc21
InChIInChI=1S/C29H32N6O4.C28H30N6O4.C27H28N6O2/c1-3-33-10-14-38-16-12-34-18-22(20-6-4-8-30-26(20)34)24-25(29(37)32(2)28(24)36)23-19-35(13-17-39-15-11-33)27-21(23)7-5-9-31-27;1-2-32-9-13-37-15-11-33-17-21(19-5-3-7-29-25(19)33)23-24(28(36)31-27(23)35)22-18-34(12-16-38-14-10-32)26-20(22)6-4-8-30-26;34-26-22-20-16-32(24-18(20)8-6-12-29-24)14-4-1-2-10-28-11-3-5-15-33-17-21(23(22)27(35)31-26)19-9-7-13-30-25(19)33/h4-9,18-19H,3,10-17H2,1-2H3;3-8,17-18H,2,9-16H2,1H3,(H,31,35,36);6-9,12-13,16-17,28H,1-5,10-11,14-15H2,(H,31,34,35)
InChIKeyBOZUHIWREABRAB-UHFFFAOYSA-N
MW1511.76 g/mol
LogP8.49
Rot. Bonds2
About 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione
20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione (PubChem CID 157417340) has the molecular formula C84H90N18O10 and a molecular weight of 1511.76 g/mol. Its IUPAC name is 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione.
Molecular Properties
| Compound Name | 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione |
|---|---|
| PubChem CID | 157417340 |
| Molecular Formula | C84H90N18O10 |
| Molecular Weight | 1511.76 g/mol |
| Exact Mass | 1510.71 |
| IUPAC Name | 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione |
| SMILES | CCN1CCOCCn2cc(c3cccnc32)C2=C(C(=O)N(C)C2=O)c2cn(c3ncccc23)CCOCC1.CCN1CCOCCn2cc(c3cccnc32)C2=C(C(=O)NC2=O)c2cn(c3ncccc23)CCOCC1.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCCCNCCCCn1cc2c2cccnc21 |
| InChI | InChI=1S/C29H32N6O4.C28H30N6O4.C27H28N6O2/c1-3-33-10-14-38-16-12-34-18-22(20-6-4-8-30-26(20)34)24-25(29(37)32(2)28(24)36)23-19-35(13-17-39-15-11-33)27-21(23)7-5-9-31-27;1-2-32-9-13-37-15-11-33-17-21(19-5-3-7-29-25(19)33)23-24(28(36)31-27(23)35)22-18-34(12-16-38-14-10-32)26-20(22)6-4-8-30-26;34-26-22-20-16-32(24-18(20)8-6-12-29-24)14-4-1-2-10-28-11-3-5-15-33-17-21(23(22)27(35)31-26)19-9-7-13-30-25(19)33/h4-9,18-19H,3,10-17H2,1-2H3;3-8,17-18H,2,9-16H2,1H3,(H,31,35,36);6-9,12-13,16-17,28H,1-5,10-11,14-15H2,(H,31,34,35) |
| InChIKey | BOZUHIWREABRAB-UHFFFAOYSA-N |
| XLogP | 8.49 |
| TPSA | 292.07 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 112 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1511.76 |
| LogP ≤ 5 | 8.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione?
The IUPAC name of 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione (CID 157417340) is 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione.
What is the SMILES notation for 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione?
The canonical SMILES for 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione is CCN1CCOCCn2cc(c3cccnc32)C2=C(C(=O)N(C)C2=O)c2cn(c3ncccc23)CCOCC1.CCN1CCOCCn2cc(c3cccnc32)C2=C(C(=O)NC2=O)c2cn(c3ncccc23)CCOCC1.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCCCNCCCCn1cc2c2cccnc21.
What is the InChIKey of 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione?
The InChIKey is BOZUHIWREABRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4.C28H30N6O4.C27H28N6O2/c1-3-33-10-14-38-16-12-34-18-22(20-6-4-8-30-26(20)34)24-25(29(37)32(2)28(24)36)23-19-35(13-17-39-15-11-33)27-21(23)7-5-9-31-27;1-2-32-9-13-37-15-11-33-17-21(19-5-3-7-29-25(19)33)23-24(28(36)31-27(23)35)22-18-34(12-16-38-14-10-32)26-20(22)6-4-8-30-26;34-26-22-20-16-32(24-18(20)8-6-12-29-24)14-4-1-2-10-28-11-3-5-15-33-17-21(23(22)27(35)31-26)19-9-7-13-30-25(19)33/h4-9,18-19H,3,10-17H2,1-2H3;3-8,17-18H,2,9-16H2,1H3,(H,31,35,36);6-9,12-13,16-17,28H,1-5,10-11,14-15H2,(H,31,34,35).
What are the key properties of 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione?
20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione has a molecular weight of 1511.76 g/mol, XLogP of 8.49, 2 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;20-ethyl-4-methyl-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione is sourced from PubChem (CID 157417340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157417340 — identifiers, structure, computed properties (public domain)
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