Cyprinol
Basic information
- CAS
2952-70-7- Standard SMILES
C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
JNMALBXXJSWZQY-BBBUMGABSA-N- Molecular formula
- C27H48O5
- Average molar mass
- 452.7 g/mol
- Monoisotopic mass
- 452.35017463
Overview
5alpha-cyprinol is a cyprinol.
Names & identifiers
- Preferred name
- Cyprinol
- IUPAC
- (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
- English name
- cholestane-3,7,12,26,27-pentol
- Molecular formula
- C27H48O5
- Molecular weight
- 452.67
Names & synonyms
5alpha-cyprinol2952-70-7CyprinolCholestane-3,7,12,26,27-pentolS8URN8SD6R5alpha-Cholestane-3alpha,7alpha,12alpha,26,27-pentolCHEBI:50422DTXSID10952021Cholestane-3,7,12,26,27-pentol, (3alpha,5alpha,7alpha,12alpha)-5 beta-cholestane-3 alpha,7-alpha,12 alpha,26,27-pentolCHEBI:50421RefChem:919486
Show more names
5α-Cholestane-3α,7α,12α,26,27-pentaol
DTXCID601380124(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((2R)-7-HYDROXY-6-(HYDROXYMETHYL)HEPTAN-2-YL)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-3,7,12-TRIOL5beta-Cholestane-3alpha,7-alpha,12alpha,26,27-pentolUNII-S8URN8SD6R5.ALPHA.-CYPRINOLSCHEMBL9697291LMST04030019
Database identifiers
- CAS
2952-70-7- PubChem CID
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 638
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C27 bile acids, alcohols, and derivatives [ST0403]
Physicochemical properties
- Melting point
- 244 °C · 244 °C
- Boiling point
- 626.267 · 626.267±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.146 · 1.146±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.495 · 14.495±0.10(predicted)
- FDA UNII
- 8 URN8SD6R · S8URN8SD6R
Chemistry & industry
Additional notes
DefinitionChEBI: 5alpha-cyprinol is a cyprinol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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