16,16-dimethylprostaglandin E2 (4-acetamidobenzamido)phenyl ester
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Basic information
- CAS
62873-55-6- Standard SMILES
CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)Oc1ccc(NC(=O)c2ccc(NC(C)=O)cc2)cc1- InChIKey
YDCXQLUDGIVYHN-NMEIOLPRSA-N- Molecular formula
- C37H48N2O7
- Average molar mass
- 632.8 g/mol
- Monoisotopic mass
- 632.34615187
Overview
16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester is a prostanoid.
Names & identifiers
- Preferred name
- 16,16-dimethylprostaglandin E2 (4-acetamidobenzamido)phenyl ester
- IUPAC
- [4-[(4-acetamidobenzoyl)amino]phenyl] (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
- English name
- 16,16-DIMETHYL PGE2 4-(4-ACETAMIDOBENZAMIDO) PHENYL ESTER
- Molecular formula
- C37H48N2O7
- Molecular weight
- 632.79
Names & synonyms
62873-55-616,16-Dmpg-C16,16-Dimethylprostaglandin E2 (4-acetamidobenzamido)phenyl esterRefChem:78927[4-[(4-acetamidobenzoyl)amino]phenyl] (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate16,16-Dimethyl PGE2 4-(4-acetamidobenzamido) phenyl ester16,16-Dimethyl-PGE2-4-(4-acetamidobenzamido)phenyl ester16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl esterProsta-5,13-dien-1-oic acid, 11,15-dihydroxy-16,16-dimethyl-9-oxo-, 4-((4-(acetylamino)benzoyl)amino)phenyl ester, (5Z,11alpha,13E,15R)-C37H48N2O7SCHEMBL23352534CHEBI:187307
Show more names
YDCXQLUDGIVYHN-NMEIOLPRSA-N9-OXO-11ALPHA,15R-DIHYDROXY-16,16-DIMETHYL-PROSTA-5Z,13E-DIEN-1-OIC ACID, 4-(4-ACETYLAMINOBENZOYLAMINO)PHENYL ESTERProsta-5,13-dien-1-oic acid, 11,15-dihydroxy-16,16-dimethyl-9-oxo-, 4-[[4-(acetylamino)benzoyl]amino]phenyl ester, (5Z,11α,13E,15R)-
MFCD01632739PD021127HY-137492CS-0139315SR-01000947067SR-01000947067-1[4-[(4-acetamidobenzoyl)amino]phenyl] (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyl-oct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoate4-(4-Acetamidobenzamido)phenyl (Z)-7-((1R,2R,3R)-3-hydroxy-2-((R,E)-3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl)hept-5-enoate
Properties
Computed structural propertiesFilling in
- XLogP
- 5.2
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 17
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,050
Physicochemical properties
- solubility
- 40 mg/ml; · DMF: 40 mg/ml; DMSO: 20 mg/ml; Ethanol: 40 mg/ml; PBS (7.2): <100 μg/ml
- form
- A crystalline solid
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H360
- Precautionary statements
- 201 · P201-P202-P264-P270-P280-P301+P312-P330-P308+P313-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- Hazard statements
- H302-H360
- Precautionary statements
- P201-P202-P264-P270-P280-P301+P312-P330-P308+P313-P405-P501
Chemistry & industry
Applications
DescriptionThe p-(p-acetamidobenzamido) phenyl ester is a crystalline derivative of 16,16-dimethyl PGE2 and a potential prodrug.
Uses16,16-Dimethyl-PGE2-4-(4-acetamidobenzamido)phenyl ester is a derivative of 16,16-Dimethyl-PGE2 (HY-106420). 16,16-Dimethyl-PGE2-4-(4-acetamidobenzamido)phenyl ester is a prodrug for 16,16-Dimethyl-PGE2[1].
Additional notes
DefinitionChEBI: 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester is a prostanoid.
Related reactions
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Compound notes
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