Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
C27H37F2O9P — CID 10579025
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdiethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
SMILESCCOP(=O)(OCC)OC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C27H37F2O9P/c1-7-34-39(33,35-8-2)37-22(32)27-21(36-23(3,4)38-27)13-16-17-12-19(28)18-11-15(30)9-10-24(18,5)26(17,29)20(31)14-25(16,27)6/h9-11,16-17,19-21,31H,7-8,12-14H2,1-6H3/t16-,17-,19-,20-,21+,24-,25-,26-,27-/m0/s1
InChIKeyAQZDUHGBYUOTFK-SAGDYPIJSA-N
MW574.55 g/mol
LogP4.53
Rot. Bonds6
About Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate (PubChem CID 10579025) has the molecular formula C27H37F2O9P and a molecular weight of 574.55 g/mol. Its IUPAC name is diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate.
Molecular Properties
| Compound Name | Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate |
|---|---|
| PubChem CID | 10579025 |
| Molecular Formula | C27H37F2O9P |
| Molecular Weight | 574.55 g/mol |
| Exact Mass | 574.21 |
| IUPAC Name | diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate |
| SMILES | CCOP(=O)(OCC)OC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C |
| InChI | InChI=1S/C27H37F2O9P/c1-7-34-39(33,35-8-2)37-22(32)27-21(36-23(3,4)38-27)13-16-17-12-19(28)18-11-15(30)9-10-24(18,5)26(17,29)20(31)14-25(16,27)6/h9-11,16-17,19-21,31H,7-8,12-14H2,1-6H3/t16-,17-,19-,20-,21+,24-,25-,26-,27-/m0/s1 |
| InChIKey | AQZDUHGBYUOTFK-SAGDYPIJSA-N |
| XLogP | 4.53 |
| TPSA | 117.59 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 39 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 574.55 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?
The IUPAC name of Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate (CID 10579025) is diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate.
What is the SMILES notation for Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?
The canonical SMILES for Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate is CCOP(=O)(OCC)OC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?
The InChIKey is AQZDUHGBYUOTFK-SAGDYPIJSA-N. The full InChI is InChI=1S/C27H37F2O9P/c1-7-34-39(33,35-8-2)37-22(32)27-21(36-23(3,4)38-27)13-16-17-12-19(28)18-11-15(30)9-10-24(18,5)26(17,29)20(31)14-25(16,27)6/h9-11,16-17,19-21,31H,7-8,12-14H2,1-6H3/t16-,17-,19-,20-,21+,24-,25-,26-,27-/m0/s1.
What are the key properties of Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?
Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate has a molecular weight of 574.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Diethoxyphosphoryl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate is sourced from PubChem (CID 10579025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 10579025 — identifiers, structure, computed properties (public domain)
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