Basic information
- CAS
91999-66-5- Standard SMILES
C[C@H](CCC(O)C(O)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
PYLPANOYZCSFOX-UCIVWCSPSA-N- Molecular formula
- C26H46O6
- Average molar mass
- 454.6 g/mol
- Monoisotopic mass
- 454.32943918
Overview
27-Norcholestanehexol is a steroid.
Names & identifiers
- Preferred name
- 27-Norcholestane-3,7,12,24,25,26-hexol, (3alpha,5beta,7alpha,12alpha)-
- IUPAC
- (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,6,7-trihydroxyheptan-2-yl]-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
- (3R,5S,7R,8S,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,6,7-trihydroxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
- Molecular formula
- C26H46O6
- Molecular weight
- 454.64
Names & synonyms
27-N-5-CH91999-66-527-Norcholestane-3,7,12,24,25,26-hexolDTXSID90120572127-Norcholestane-3,7,12,24,25,26-hexol, N-(N2-(1-(N-(N-(N-(N-(N-(N2-(N-glycyl-L-alpha-glutamyl)-L-arginyl)glycyl)-L-phenylalanyl)-L-phenylalanyl)-L-tyrosyl)-L-threonyl)-L-prolyl)-L-lysyl)-, (3alpha,5beta,7alpha,12alpha)-RefChem:910375DTXCID40163713327-Norcholestane-3,7,12,24,25,26-hexol, (3alpha,5beta,7alpha,12alpha)-27-Norcholestanehexol(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,6,7-trihydroxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol5beta-27-norcholestane-3alpha,7alpha,12alpha,24,25,26-hexolSCHEMBL16226920
Show more names
(3R,5S,7R,8S,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,6,7-trihydroxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CHEBI:172134LMST0402002927-Nor-5beta-cholestane-3alpha,7alpha,12alpha,24alpha,24xi,25xi,26-hexolST 26:0;O627-Norcholestane-3,7,12,24,25,26-hexol, (3I+/-,5I(2),7I+/-,12I+/-)-(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-9a,11a-Dimethyl-1-[(2R)-5,6,7-trihydroxyheptan-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triol
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 658
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C26 bile acids, alcohols, and derivatives [ST0402]
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 652.886 · 652.886±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.208 · 1.208±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.789 · 13.789±0.20(predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Additional notes
DefinitionChEBI: 27-Norcholestanehexol is a steroid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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