Basic information
- CAS
16812-98-9- Standard SMILES
CC(CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
NHNHDZACHWAKJW-NSPSUJRFSA-N- Molecular formula
- C27H48O4
- Average molar mass
- 436.7 g/mol
Names & identifiers
- Preferred name
- Myxinol
- IUPAC
- (3S,5R,7R,8R,9S,10S,13S,14S,16R,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
- English name
- 5α-Cholestane-3β,7α,16α,26-tetraol
- Molecular formula
- C27H48O4
- Molecular weight
- 436.67
Names & synonyms
Myxinol5alpha-Cholestane-3beta,7alpha,16alpha,26-tetrol5alpha-Cholestane-3beta,7alpha,16alpha,26-tetraol(3S,5R,7R,8R,9S,10S,13S,14S,16R,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol16812-98-9LMST040300105α-Cholestane-3β,7α,16α,26-tetraolCholestane-3,7,16,26-tetrol, (3β,5α,7α,16α)-
Database identifiers
- CAS
16812-98-9- Nikkaji
- J15.282J
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 624
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C27 bile acids, alcohols, and derivatives [ST0403]
Physicochemical properties
- Melting point
- 206 °C · 206 °C
- Boiling point
- 572.6 · 572.6±35.0 °C(Predicted)
- Density
- 1.098 · 1.098±0.06 g/cm3(Predicted)
- pka
- 14.71 · 14.71±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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