Skip Navigation Links
ScientificNameLabel
Brassicasterol acetate
PHCD compound ID : 5485
Chemical Names :
Brassicasterol acetate
Molecular Formula : C30H48O2
Molecular Weight : 440.365431
More Details :
Names & Synonyms: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R,4S)-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate , acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester , [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate , [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate , [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate , acetic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R,4S)-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
Smiles: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C1)C
InChi : InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-10,19-21,24-28H,11-18H2,1-7H3/b9-8+/t20-,21-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChi Key : InChIKey=YAXRKAKOIWXVHL-WXBNESFBSA-N
PubChem ID : 13889456
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 9.206816
Hydrogen bond donor count : 0 Electric dipole moment : 2.449
XLogP : 11.242 VDW volume : 487.68124
Molecular weight : 440.365431 HOMO-LUMO gap : 10.421000
Herb list :
Refrences & Litretures:
  
921.      Journal:'Evidence-Based Complementary and Alternative Medicine'      Year:'2018'      Volume:''      Page:'2706417'      DOI:'10.1155/2018/2706417'      Title:'Isolation and Identification of Compounds from Bioactive Extracts of Taraxacum officinale Weber ex F. H. Wigg. (Dandelion) as a Potential Source of Antibacterial Agents'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us