Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide
C69H99F2N3O24S — CID 159385323
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcarbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide
SMILESCSC(C)C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(Oc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1.O=C=O
InChIInChI=1S/C68H99F2N3O22S.CO2/c1-48(96-4)63(80)72-17-14-61(78)71-18-20-82-22-24-84-26-28-86-30-32-88-34-36-90-38-40-92-42-41-91-39-37-89-35-33-87-31-29-85-27-25-83-23-21-81-19-15-62(79)73-50-7-11-53(12-8-50)93-52-9-5-49(6-10-52)64-94-60-45-54-55-44-57(69)56-43-51(75)13-16-65(56,2)67(55,70)58(76)46-66(54,3)68(60,95-64)59(77)47-74;2-1-3/h5-13,16,43,48,54-55,57-58,60,64,74,76H,14-15,17-42,44-47H2,1-4H3,(H,71,78)(H,72,80)(H,73,79);/t48?,54-,55-,57-,58-,60+,64+,65-,66-,67-,68+;/m0./s1
InChIKeyLLKOIGHXNNLLNH-CDVZMZQVSA-N
MW1424.61 g/mol
LogP4.44
Rot. Bonds50
About Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide
Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide (PubChem CID 159385323) has the molecular formula C69H99F2N3O24S and a molecular weight of 1424.61 g/mol. Its IUPAC name is carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide.
Molecular Properties
| Compound Name | Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide |
|---|---|
| PubChem CID | 159385323 |
| Molecular Formula | C69H99F2N3O24S |
| Molecular Weight | 1424.61 g/mol |
| Exact Mass | 1423.63 |
| IUPAC Name | carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide |
| SMILES | CSC(C)C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(Oc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1.O=C=O |
| InChI | InChI=1S/C68H99F2N3O22S.CO2/c1-48(96-4)63(80)72-17-14-61(78)71-18-20-82-22-24-84-26-28-86-30-32-88-34-36-90-38-40-92-42-41-91-39-37-89-35-33-87-31-29-85-27-25-83-23-21-81-19-15-62(79)73-50-7-11-53(12-8-50)93-52-9-5-49(6-10-52)64-94-60-45-54-55-44-57(69)56-43-51(75)13-16-65(56,2)67(55,70)58(76)46-66(54,3)68(60,95-64)59(77)47-74;2-1-3/h5-13,16,43,48,54-55,57-58,60,64,74,76H,14-15,17-42,44-47H2,1-4H3,(H,71,78)(H,72,80)(H,73,79);/t48?,54-,55-,57-,58-,60+,64+,65-,66-,67-,68+;/m0./s1 |
| InChIKey | LLKOIGHXNNLLNH-CDVZMZQVSA-N |
| XLogP | 4.44 |
| TPSA | 334.49 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1424.61 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide?
The IUPAC name of Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide (CID 159385323) is carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide.
What is the SMILES notation for Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide?
The canonical SMILES for Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide is CSC(C)C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(Oc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1.O=C=O.
What is the InChIKey of Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide?
The InChIKey is LLKOIGHXNNLLNH-CDVZMZQVSA-N. The full InChI is InChI=1S/C68H99F2N3O22S.CO2/c1-48(96-4)63(80)72-17-14-61(78)71-18-20-82-22-24-84-26-28-86-30-32-88-34-36-90-38-40-92-42-41-91-39-37-89-35-33-87-31-29-85-27-25-83-23-21-81-19-15-62(79)73-50-7-11-53(12-8-50)93-52-9-5-49(6-10-52)64-94-60-45-54-55-44-57(69)56-43-51(75)13-16-65(56,2)67(55,70)58(76)46-66(54,3)68(60,95-64)59(77)47-74;2-1-3/h5-13,16,43,48,54-55,57-58,60,64,74,76H,14-15,17-42,44-47H2,1-4H3,(H,71,78)(H,72,80)(H,73,79);/t48?,54-,55-,57-,58-,60+,64+,65-,66-,67-,68+;/m0./s1.
What are the key properties of Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide?
Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide has a molecular weight of 1424.61 g/mol, XLogP of 4.44, 50 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for Carbon dioxide;N-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 159385323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159385323 — identifiers, structure, computed properties (public domain)
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