Cholestane-3,27-diol
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Basic information
- CAS
72843-39-1- Standard SMILES
CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
DKISDYAXCJJSLZ-RKOYIKFYSA-N- Molecular formula
- C27H48O2
- Average molar mass
- 404.7 g/mol
- Monoisotopic mass
- 404.36543077
Overview
5beta-Cholestane-3alpha,26-diol is a cholanoid.
Names & identifiers
- Preferred name
- Cholestane-3,27-diol
- IUPAC
- (3R,5R,8R,9S,10S,13R,14S,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]phenanthren-3-ol
- English name
- cholestane-3,27-diol
- Molecular formula
- C27H48O2
- Molecular weight
- 404.67
Names & synonyms
Cholestane-3,27-diol72843-39-15 beta-cholestane-3 alpha,27-diolCholestane-3,26-diol, (3alpha,5beta)-RefChem:9185235beta-Cholestane-3alpha,26-diol(3R,5R,8R,9S,10S,13R,14S,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]phenanthren-3-ol5beta-Cholestane-3alpha,27-diolDTXSID70993637CHEBI:187287LMST04030121Cholestane-3,26-diol, (3α,5β)- (9CI)
Database identifiers
- CAS
72843-39-1- PubChem CID
- 194473
- DTXSID
DTXSID70993637- ChEBI
CHEBI:187287- Nikkaji
- J1.771.098B
Properties
Computed structural propertiesFilling in
- XLogP
- 8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 561
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C27 bile acids, alcohols, and derivatives [ST0403]
Physicochemical properties
- Boiling point
- 507.516 · 507.516±23.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.003 · 1.003±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.032 · 15.032±0.10(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 5beta-Cholestane-3alpha,26-diol is a cholanoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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