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ScientificNameLabel
Stigmast-4-en-3-one
PHCD compound ID : 946
Chemical Names :
Stigmast-4-en-3-one
Molecular Formula : C29H48O1
Molecular Weight : 412.370516
More Details :
Names & Synonyms: (8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one , (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one , (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Smiles: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
InChi : InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
InChi Key : InChIKey=RUVUHIUYGJBLGI-XJZKHKOHSA-N
PubChem ID : 5484202
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 1 Ionization potential : 9.696321
Hydrogen bond donor count : 0 Electric dipole moment : 5.297
XLogP : 11.588 VDW volume : 464.231487
Molecular weight : 412.370516 HOMO-LUMO gap : 9.783000
Herb list :
Refrences & Litretures:
  
74.      Journal:'Food Chemistry'      Year:'1998'      Volume:'63'      Page:'373'      DOI:''      Title:'Study of the composition of the different parts of a Spanish Thymes vulgaris L. plant'
195.      Journal:'Int J Pharm Pharm Sci'      Year:'2014'      Volume:'6'      Page:'60'      DOI:''      Title:'GAS CHROMATOGRAPHY AND MASS SPECTROMETRY ANALYSIS OF BIOACTIVE CONSTITUENTS OF ADIANTUM CAPILLUS-VENERIS L'
546.      Journal:'Food Chemistry'      Year:'2007'      Volume:'102'      Page:'1096'      DOI:'10.1016/j.foodchem.2006.06.047'      Title:'Chemical and biological variability of hot pepper fruits (Capsicum annuum var. acuminatum L.) in relation to maturity stage'
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