N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C48H52F2N2O13S — CID 163726573

About N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 163726573) has the molecular formula C48H52F2N2O13S and a molecular weight of 935.01 g/mol. Its IUPAC name is N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 163726573
• Molecular Formula: C48H52F2N2O13S
• Molecular Weight: 935.01 g/mol
• Exact Mass: 934.32
• IUPAC Name: N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: C[C@]12C[C@@H]3O[C@]45C=CC(=O)C=C4[C@@H](F)CC([C@@H]1C[C@H]1O[C@@H](c4ccc(Sc6cccc(NC(=O)CCOCCOCCOCCOCCN7C(=O)C=CC7=O)c6)cc4)O[C@]12C(=O)CO)[C@]35F
• InChI: InChI=1S/C48H52F2N2O13S/c1-45-27-40-47(50)35(25-37(49)36-24-31(54)11-13-46(36,47)64-40)34(45)26-39-48(45,38(55)28-53)65-44(63-39)29-5-7-32(8-6-29)66-33-4-2-3-30(23-33)51-41(56)12-15-59-17-19-61-21-22-62-20-18-60-16-14-52-42(57)9-10-43(52)58/h2-11,13,23-24,34-35,37,39-40,44,53H,12,14-22,25-28H2,1H3,(H,51,56)/t34-,35?,37-,39+,40-,44+,45-,46+,47-,48+/m0/s1
• InChIKey: KWCBWTQVBSOGPM-XFNOVNIMSA-N
• XLogP: 4.57
• TPSA: 185.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.01
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 163726573) is N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

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

The canonical SMILES for N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide is C[C@]12C[C@@H]3O[C@]45C=CC(=O)C=C4[C@@H](F)CC([C@@H]1C[C@H]1O[C@@H](c4ccc(Sc6cccc(NC(=O)CCOCCOCCOCCOCCN7C(=O)C=CC7=O)c6)cc4)O[C@]12C(=O)CO)[C@]35F.

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

The InChIKey is KWCBWTQVBSOGPM-XFNOVNIMSA-N. The full InChI is InChI=1S/C48H52F2N2O13S/c1-45-27-40-47(50)35(25-37(49)36-24-31(54)11-13-46(36,47)64-40)34(45)26-39-48(45,38(55)28-53)65-44(63-39)29-5-7-32(8-6-29)66-33-4-2-3-30(23-33)51-41(56)12-15-59-17-19-61-21-22-62-20-18-60-16-14-52-42(57)9-10-43(52)58/h2-11,13,23-24,34-35,37,39-40,44,53H,12,14-22,25-28H2,1H3,(H,51,56)/t34-,35?,37-,39+,40-,44+,45-,46+,47-,48+/m0/s1.

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

N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 935.01 g/mol, XLogP of 4.57, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(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]phenyl]sulfanylphenyl]-3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 163726573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).