3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

C52H62FN3O14S — CID 139443544

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1C3C[C@H]4O[C@@H](c5ccc(Sc6cccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C52H62FN3O14S/c1-49-17-14-36(58)28-34(49)8-11-39-40-30-43-52(42(60)32-57,50(40,2)31-41(59)51(39,49)53)70-48(69-43)33-6-9-37(10-7-33)71-38-5-3-4-35(29-38)55-45(62)16-20-65-22-24-67-26-27-68-25-23-66-21-18-54-44(61)15-19-56-46(63)12-13-47(56)64/h3-7,9-10,12-14,17,28-29,39-41,43,48,57,59H,8,11,15-16,18-27,30-32H2,1-2H3,(H,54,61)(H,55,62)/t39-,40?,41-,43+,48+,49-,50-,51-,52+/m0/s1
InChIKeyBKYUMYZYYXLLOO-NUGCRMMSSA-N
MW1004.14 g/mol
LogP4.36
Rot. Bonds24

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 139443544) has the molecular formula C52H62FN3O14S and a molecular weight of 1004.14 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
PubChem CID139443544
Molecular FormulaC52H62FN3O14S
Molecular Weight1004.14 g/mol
Exact Mass1003.39
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1C3C[C@H]4O[C@@H](c5ccc(Sc6cccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C52H62FN3O14S/c1-49-17-14-36(58)28-34(49)8-11-39-40-30-43-52(42(60)32-57,50(40,2)31-41(59)51(39,49)53)70-48(69-43)33-6-9-37(10-7-33)71-38-5-3-4-35(29-38)55-45(62)16-20-65-22-24-67-26-27-68-25-23-66-21-18-54-44(61)15-19-56-46(63)12-13-47(56)64/h3-7,9-10,12-14,17,28-29,39-41,43,48,57,59H,8,11,15-16,18-27,30-32H2,1-2H3,(H,54,61)(H,55,62)/t39-,40?,41-,43+,48+,49-,50-,51-,52+/m0/s1
InChIKeyBKYUMYZYYXLLOO-NUGCRMMSSA-N
XLogP4.36
TPSA225.56 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.14
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 139443544) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is C[C@]12C=CC(=O)C=C1CC[C@H]1C3C[C@H]4O[C@@H](c5ccc(Sc6cccc(NC(=O)CCOCCOCCOCCOCCNC(=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 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is BKYUMYZYYXLLOO-NUGCRMMSSA-N. The full InChI is InChI=1S/C52H62FN3O14S/c1-49-17-14-36(58)28-34(49)8-11-39-40-30-43-52(42(60)32-57,50(40,2)31-41(59)51(39,49)53)70-48(69-43)33-6-9-37(10-7-33)71-38-5-3-4-35(29-38)55-45(62)16-20-65-22-24-67-26-27-68-25-23-66-21-18-54-44(61)15-19-56-46(63)12-13-47(56)64/h3-7,9-10,12-14,17,28-29,39-41,43,48,57,59H,8,11,15-16,18-27,30-32H2,1-2H3,(H,54,61)(H,55,62)/t39-,40?,41-,43+,48+,49-,50-,51-,52+/m0/s1.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1004.14 g/mol, XLogP of 4.36, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-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]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 139443544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).