Basic information
- CAS
299172-59-1- Standard SMILES
CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C- InChIKey
GJCJNLOYMRJWLR-UHGLERHDSA-N- Molecular formula
- C30H49NO5
- Average molar mass
- 503.7 g/mol
- Monoisotopic mass
- 503.36107366
Names & identifiers
- Preferred name
- (2S,3R,4E)-2-[(tert-Butoxycarbonyl)amino]-1-hydroxyoctadec-4-en-3-yl benzoate
- IUPAC
- [(E,2S,3R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-en-3-yl] benzoate
- English name
- (2S,3R,4E)-3-Benzoyl-2-tertbutyloxycarbonylamino-4-octadecen-1,3-diol
- Molecular formula
- C30H49NO5
- Molecular weight
- 503.71
Names & synonyms
DTXSID801119658(2S,3R,4E)-2-[(tert-Butoxycarbonyl)amino]-1-hydroxyoctadec-4-en-3-yl benzoate1,1-Dimethylethyl N-[(1S,2R,3E)-2-(benzoyloxy)-1-(hydroxymethyl)-3-heptadecen-1-yl]carbamate2-(Boc-amino)-1-hydroxy-4-octadecen-3-yl (2S,3R,E)-Benzoate(2S,3R,4E)-3-Benzoyl-2-tertbutyloxycarbonylamino-4-octadecen-1,3-diol(2S,3R,E)-2-((tert-Butoxycarbonyl)amino)-1-hydroxyoctadec-4-en-3-yl benzoateN-[(1S,2R,3E)-2-(Benzoyloxy)-1-(hydroxyMethyl)-3-heptadecen-1-yl]carbaMic Acid 1,1-DiMethylethyl EsterCarbamic acid, N-[(1S,2R,3E)-2-(benzoyloxy)-1-(hydroxymethyl)-3-heptadecen-1-yl]-, 1,1-dimethylethyl ester
Database identifiers
- CAS
299172-59-1- PubChem CID
- 10696844
- DTXSID
DTXSID801119658- Nikkaji
- J1.643.537F
Properties
Computed structural properties
- XLogP
- 9.2
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 21
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 607
Physicochemical properties
- Boiling point
- 616.4 · 616.4±55.0 °C(Predicted)
- Density
- 1.018 · 1.018±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly
- form
- White to Off-White WaxySolid
- pka
- 11.29 · 11.29±0.46(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers8 total
武汉誉祥医药科技有限公司13971275651 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
深圳菲斯生物科技有限公司0755-83725681-603
凯试（上海）科技有限公司021-50135380 · [email protected]
北京科易通达科技发展有限公司17743531240 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…