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

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).