N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C57H71F2N3O16 — CID 166804936

About N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 166804936) has the molecular formula C57H71F2N3O16 and a molecular weight of 1092.20 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 166804936
• Molecular Formula: C57H71F2N3O16
• Molecular Weight: 1092.20 g/mol
• Exact Mass: 1091.48
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)CC1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6cccc(NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C57H71F2N3O16/c1-54-15-12-41(64)32-44(54)45(58)33-43-42-34-48-57(47(66)36-63,55(42,2)35-46(65)56(43,54)59)78-53(77-48)39-8-6-37(7-9-39)30-38-4-3-5-40(31-38)61-50(68)14-18-71-20-22-73-24-26-75-28-29-76-27-25-74-23-21-72-19-16-60-49(67)13-17-62-51(69)10-11-52(62)70/h3-12,15,31-32,42-43,45-46,48,53,63,65H,13-14,16-30,33-36H2,1-2H3,(H,60,67)(H,61,68)/t42-,43?,45-,46-,48+,53+,54-,55-,56-,57+/m0/s1
• InChIKey: NJBPCUFNRSXZHQ-JZOBPKAXSA-N
• XLogP: 3.78
• TPSA: 244.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.20
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 166804936) is N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is C[C@]12C=CC(=O)C=C1[C@@H](F)CC1[C@@H]3C[C@H]4O[C@@H](c5ccc(Cc6cccc(NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is NJBPCUFNRSXZHQ-JZOBPKAXSA-N. The full InChI is InChI=1S/C57H71F2N3O16/c1-54-15-12-41(64)32-44(54)45(58)33-43-42-34-48-57(47(66)36-63,55(42,2)35-46(65)56(43,54)59)78-53(77-48)39-8-6-37(7-9-39)30-38-4-3-5-40(31-38)61-50(68)14-18-71-20-22-73-24-26-75-28-29-76-27-25-74-23-21-72-19-16-60-49(67)13-17-62-51(69)10-11-52(62)70/h3-12,15,31-32,42-43,45-46,48,53,63,65H,13-14,16-30,33-36H2,1-2H3,(H,60,67)(H,61,68)/t42-,43?,45-,46-,48+,53+,54-,55-,56-,57+/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 1092.20 g/mol, XLogP of 3.78, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(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]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 166804936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).