4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid

C69H99F2N3O24S — CID 157121749

About 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid

4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid (PubChem CID 157121749) has the molecular formula C69H99F2N3O24S and a molecular weight of 1424.61 g/mol. Its IUPAC name is 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid
• PubChem CID: 157121749
• Molecular Formula: C69H99F2N3O24S
• Molecular Weight: 1424.61 g/mol
• Exact Mass: 1423.63
• IUPAC Name: 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid
• SMILES: CSC(CC(=O)O)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
• InChI: InChI=1S/C69H99F2N3O24S/c1-66-15-12-50(76)42-55(66)56(70)43-54-53-44-60-69(59(78)47-75,67(53,2)46-58(77)68(54,66)71)98-65(97-60)48-4-8-51(9-5-48)96-52-10-6-49(7-11-52)74-62(80)14-18-84-20-22-86-24-26-88-28-30-90-32-34-92-36-38-94-40-41-95-39-37-93-35-33-91-31-29-89-27-25-87-23-21-85-19-17-72-61(79)13-16-73-64(83)57(99-3)45-63(81)82/h4-12,15,42,53-54,56-58,60,65,75,77H,13-14,16-41,43-47H2,1-3H3,(H,72,79)(H,73,83)(H,74,80)(H,81,82)/t53-,54-,56-,57?,58-,60+,65+,66-,67-,68-,69+/m0/s1
• InChIKey: AIAZQYVKKFBOEQ-AHOBUNFBSA-N
• XLogP: 4.48
• TPSA: 337.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 52
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid?

The IUPAC name of 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid (CID 157121749) is 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid is CSC(CC(=O)O)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.

What is the InChIKey of 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid?

The InChIKey is AIAZQYVKKFBOEQ-AHOBUNFBSA-N. The full InChI is InChI=1S/C69H99F2N3O24S/c1-66-15-12-50(76)42-55(66)56(70)43-54-53-44-60-69(59(78)47-75,67(53,2)46-58(77)68(54,66)71)98-65(97-60)48-4-8-51(9-5-48)96-52-10-6-49(7-11-52)74-62(80)14-18-84-20-22-86-24-26-88-28-30-90-32-34-92-36-38-94-40-41-95-39-37-93-35-33-91-31-29-89-27-25-87-23-21-85-19-17-72-61(79)13-16-73-64(83)57(99-3)45-63(81)82/h4-12,15,42,53-54,56-58,60,65,75,77H,13-14,16-41,43-47H2,1-3H3,(H,72,79)(H,73,83)(H,74,80)(H,81,82)/t53-,54-,56-,57?,58-,60+,65+,66-,67-,68-,69+/m0/s1.

What are the key properties of 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid?

4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid has a molecular weight of 1424.61 g/mol, XLogP of 4.48, 52 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[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]amino]-3-methylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 157121749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).