Basic information
- CAS
79250-58-1- Standard SMILES
CCCCCC(=O)CC[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O- InChIKey
INLXNIDWQWYGDW-OKYBNHCASA-N- Molecular formula
- C20H32O6
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.21988874
Overview
structure given in first source
Names & identifiers
- Preferred name
- 11-Dehydro-13,14-dihydro-15-keto-thromboxane B2
- IUPAC
- (Z)-7-[(2R,3S,4S)-4-hydroxy-6-oxo-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid
- English name
- 11-dehydro-13,14-dihydro-15-keto-thromboxane B2
- Molecular formula
- C20H32O6
- Molecular weight
- 368.47
Names & synonyms
13,14-Dihydro-dhk-txb211-Dehydro-13,14-dihydro-15-keto-thromboxane B279250-58-1RefChem:77805Thrombox-5-en-1-oic acid, 9-hydroxy-11,15-dioxo-, (5Z,9alpha)-9-Hydroxy-11,15-dioxothrombox-5-en-1-oic acid (5Z,9alpha)-LMFA030300189S-hydroxy-11,15-dioxo-thromboxa-5Z-en-1-oic acid11-Dehydro-13,14-dihydro-15-keto-TxB2; 15KD 11-dehydro TxB2Thrombox-5-en-1-oic acid, 9-hydroxy-11,15-dioxo-, (5Z,9α)- (9CI)
Database identifiers
- CAS
79250-58-1- PubChem CID
- 129010935
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 485
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Eicosanoids [FA03] -> Thromboxanes [FA0303]
Physicochemical properties
- Boiling point
- 580.6 · 580.6±35.0 °C(Predicted)
- Density
- 1.106 · 1.106±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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