16-methyl-20-methoxy-PGE2
Basic information
- CAS
61218-31-3- Standard SMILES
COCCCC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O- InChIKey
KEJJEEMSWMJCHB-BDKFZLQASA-N- Molecular formula
- C22H36O6
- Average molar mass
- 396.5 g/mol
- Monoisotopic mass
- 396.25118886
Overview
has strong inhibitory effect on IgE(mouse)-mediated passive cutaneous anaphylaxis; RN given refers to (5Z,11alpha,13E,15S,16S)-isomer
Names & identifiers
- Preferred name
- 16-methyl-20-methoxy-PGE2
- IUPAC
- (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
- English name
- 16-methyl-20-methoxy-PGE2
- Molecular formula
- C22H36O6
- Molecular weight
- 396.52
Names & synonyms
16-Methyl-20-methoxy-PGE2YPG-20961218-31-316(S)-Methyl-20-methoxy-PGE216(S)-Methyl-20-methoxyprostaglandin E2RefChem:79031YPG 209, (5Z,11alpha,13E,15S)-(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,4S)-3-hydroxy-8-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acidSCHEMBL11526345Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-20-methoxy-16-methyl-9-oxo-, (5Z,11alpha,13E,15S,16S)-(5Z,11α,13E,15S,16S)-11,15-Dihydroxy-20-methoxy-16-methyl-9-oxoprosta-5,13-dien-1-oic acidProsta-5,13-dien-1-oic acid, 11,15-dihydroxy-20-methoxy-16-methyl-9-oxo-, (5Z,11α,13E,15S,16S)- (9CI)
Database identifiers
- CAS
61218-31-3- PubChem CID
- 6441015
- Nikkaji
- J34.391I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 527
Physicochemical properties
- Boiling point
- 575.4 · 575.4±50.0 °C(Predicted)
- Density
- 1.144 · 1.144±0.06 g/cm3(Predicted)
- pka
- 4.75 · 4.75±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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