5-Heptenoic acid, 7-(4-butyloctahydro-2,5-dioxo-1H-inden-1-yl)-
Basic information
- CAS
74158-09-1- Standard SMILES
CCCCC1C(=O)CCC2C(C/C=C/CCCC(=O)O)C(=O)CC12- InChIKey
CGCZPIJMGKLVTQ-GQCTYLIASA-N- Molecular formula
- C20H30O4
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.21440943
Overview
Bicyclo Prostaglandin E2 is a prostanoid.
Names & identifiers
- Preferred name
- 5-Heptenoic acid, 7-(4-butyloctahydro-2,5-dioxo-1H-inden-1-yl)-
- IUPAC
- (E)-7-(4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl)hept-5-enoic acid
- English name
- 11-deoxy-15-keto-13,14-dihydro-11 beta,16-cycloprostaglandin E2
- Molecular formula
- C20H30O4
- Molecular weight
- 334.45
Names & synonyms
5-Heptenoic acid, 7-(4-butyloctahydro-2,5-dioxo-1H-inden-1-yl)-BICYCLO PROSTAGLANDIN E274158-09-1(E)-7-(4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl)hept-5-enoic acidBicyclo-PGEMPgem-IIDKDBCYPGE2PGE2-M11-Deoxy-15-keto-13,14-dihydro-11beta,16-cyclo-PGE2SCHEMBL29889717CHEBI:22852911-deoxy-13,14-dihydro-15-keto-11 beta,16 xi-cyclo-PGE2
Show more names
11-deoxy-15-keto-13,14-dihydro-11 beta,16-cycloprostaglandin E2
11-Deoxy-13,14-dihydro-15-keto-11beta,16xi-cyclo-PGE211-Deoxy-15-keto-13,14-dihydro-11beta,16-cycloprostaglandin E2(E)-7-(4-butyl-2,5-dioxooctahydro-1H-inden-1-yl)hept-5-enoic acid
Database identifiers
- CAS
74158-09-1- PubChem CID
- 6438367
- ChEBI
CHEBI:228529
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 494
Physicochemical properties
- solubility
- 25 mg/ml; · DMF: >25 mg/ml; DMSO: >25 mg/ml; Ethanol: >30 mg/ml; PBS pH 7.2: >1.4 mg/ml
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H302
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-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.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H312-H302
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesBicyclo prostaglandin E2 (bicyclo PGE2) is a stable breakdown product of PGE2 and 13,14-dihydro-15-keto PGE2 . Bicyclo PGE2 is a stable, base-catalyzed transformation product of 13,14-dihydro-15-keto PGE2. 13,14-dihydro-15-keto PGE2 itself is a metabolite of PGE2 found in human plasma at a median level of 20-25 pg/ml. Due to the inherent instability of 13,14-dihydro-15-keto PGE2, it is advisable to quantify it as bicyclo PGE2 to estimate PGE2 biosynthesis or metabolism in vivo.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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