N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C67H89F2N3O23 — CID 166804979

About N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 166804979) has the molecular formula C67H89F2N3O23 and a molecular weight of 1342.44 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 166804979
• Molecular Formula: C67H89F2N3O23
• Molecular Weight: 1342.44 g/mol
• Exact Mass: 1341.59
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: C[C@]12C[C@@H]3O[C@]45C=CC(=O)C=C4[C@@H](F)C[C@@H]([C@@H]1C[C@H]1O[C@@H](c4ccc(Oc6ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)cc6)cc4)O[C@]12C(=O)CO)[C@]35F
• InChI: InChI=1S/C67H89F2N3O23/c1-64-45-58-66(69)53(43-55(68)54-42-49(74)12-15-65(54,66)94-58)52(64)44-57-67(64,56(75)46-73)95-63(93-57)47-2-6-50(7-3-47)92-51-8-4-48(5-9-51)71-60(77)14-18-80-20-22-82-24-26-84-28-30-86-32-34-88-36-38-90-40-41-91-39-37-89-35-33-87-31-29-85-27-25-83-23-21-81-19-16-70-59(76)13-17-72-61(78)10-11-62(72)79/h2-12,15,42,52-53,55,57-58,63,73H,13-14,16-41,43-46H2,1H3,(H,70,76)(H,71,77)/t52-,53-,55-,57+,58-,63+,64-,65+,66-,67+/m0/s1
• InChIKey: JBMHNUVNGJLAEK-KTQIWMBNSA-N
• XLogP: 3.85
• TPSA: 297.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 48
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1342.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 166804979) is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is C[C@]12C[C@@H]3O[C@]45C=CC(=O)C=C4[C@@H](F)C[C@@H]([C@@H]1C[C@H]1O[C@@H](c4ccc(Oc6ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)cc6)cc4)O[C@]12C(=O)CO)[C@]35F.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is JBMHNUVNGJLAEK-KTQIWMBNSA-N. The full InChI is InChI=1S/C67H89F2N3O23/c1-64-45-58-66(69)53(43-55(68)54-42-49(74)12-15-65(54,66)94-58)52(64)44-57-67(64,56(75)46-73)95-63(93-57)47-2-6-50(7-3-47)92-51-8-4-48(5-9-51)71-60(77)14-18-80-20-22-82-24-26-84-28-30-86-32-34-88-36-38-90-40-41-91-39-37-89-35-33-87-31-29-85-27-25-83-23-21-81-19-16-70-59(76)13-17-72-61(78)10-11-62(72)79/h2-12,15,42,52-53,55,57-58,63,73H,13-14,16-41,43-46H2,1H3,(H,70,76)(H,71,77)/t52-,53-,55-,57+,58-,63+,64-,65+,66-,67+/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 1342.44 g/mol, XLogP of 3.85, 48 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 166804979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).