(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
C35H47F2N3O6 — CID 158881349
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C)CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
InChIInChI=1S/C35H47F2N3O6/c1-7-23-27(20-41)40-19-28(23)45-31-30(38-25-14-13-22(44-6)17-26(25)39-31)35(36,37)16-9-8-11-21-12-10-15-34(21,5)46-29(42)18-24(32(40)43)33(2,3)4/h13-14,17,20-21,23-24,27-28H,7-12,15-16,18-19H2,1-6H3/t21-,23+,24-,27-,28+,34-/m1/s1
InChIKeyLLASXEHBZWJSLV-GHAPFEIKSA-N
MW643.77 g/mol
LogP6.64
Rot. Bonds3
About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (PubChem CID 158881349) has the molecular formula C35H47F2N3O6 and a molecular weight of 643.77 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.
Molecular Properties
| Compound Name | (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde |
|---|---|
| PubChem CID | 158881349 |
| Molecular Formula | C35H47F2N3O6 |
| Molecular Weight | 643.77 g/mol |
| Exact Mass | 643.34 |
| IUPAC Name | (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde |
| SMILES | CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C)CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O |
| InChI | InChI=1S/C35H47F2N3O6/c1-7-23-27(20-41)40-19-28(23)45-31-30(38-25-14-13-22(44-6)17-26(25)39-31)35(36,37)16-9-8-11-21-12-10-15-34(21,5)46-29(42)18-24(32(40)43)33(2,3)4/h13-14,17,20-21,23-24,27-28H,7-12,15-16,18-19H2,1-6H3/t21-,23+,24-,27-,28+,34-/m1/s1 |
| InChIKey | LLASXEHBZWJSLV-GHAPFEIKSA-N |
| XLogP | 6.64 |
| TPSA | 107.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 643.77 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?
The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 158881349) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.
What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?
The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C)CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.
What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?
The InChIKey is LLASXEHBZWJSLV-GHAPFEIKSA-N. The full InChI is InChI=1S/C35H47F2N3O6/c1-7-23-27(20-41)40-19-28(23)45-31-30(38-25-14-13-22(44-6)17-26(25)39-31)35(36,37)16-9-8-11-21-12-10-15-34(21,5)46-29(42)18-24(32(40)43)33(2,3)4/h13-14,17,20-21,23-24,27-28H,7-12,15-16,18-19H2,1-6H3/t21-,23+,24-,27-,28+,34-/m1/s1.
What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?
(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde has a molecular weight of 643.77 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 158881349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158881349 — identifiers, structure, computed properties (public domain)
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