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ScientificNameLabel
3-Hydroxycholestan-5-yl acetate
PHCD compound ID : 1933
Chemical Names :
3-Hydroxycholestan-5-yl acetate
Molecular Formula : C29H50O3
Molecular Weight : 446.375995
More Details :
Names & Synonyms: [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] acetate , acetic acid [(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] ester , [(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] acetate , [(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] ethanoate , acetic acid [(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-yl] ester
Smiles: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@H](C2)O)OC(=O)C)C)C
InChi : InChI=1S/C29H50O3/c1-19(2)8-7-9-20(3)24-10-11-25-23-13-17-29(32-21(4)30)18-22(31)12-16-28(29,6)26(23)14-15-27(24,25)5/h19-20,22-26,31H,7-18H2,1-6H3/t20-,22-,23+,24-,25+,26+,27-,28-,29+/m1/s1
InChi Key : InChIKey=HBEWKQFSPOXTPI-YIEZMXNJSA-N
PubChem ID : 22212687
Rotatable bond count : 7 Rule of five : 1
Hydrogen bond acceptor count : 3 Ionization potential : 9.955583
Hydrogen bond donor count : 1 Electric dipole moment : 2.626
XLogP : 10.558 VDW volume : 484.448399
Molecular weight : 446.375995 HOMO-LUMO gap : 11.157000
Herb list :
Refrences & Litretures:
  
230.      Journal:'Adv. Biomed. Eng'      Year:'2012'      Volume:'6'      Page:'61'      DOI:''      Title:'Allelopathic Potential in Different Polarity Phases of Datura Stramonium L'
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