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Beta-sitosterylglucoside-6’-octadecanoate
PHCD compound ID : 4155
Chemical Names :
Beta-sitosterylglucoside-6’-octadecanoate
Molecular Formula : C53H94O7
Molecular Weight : 842.699955
More Details :
Names & Synonyms: [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl octadecanoate , octadecanoic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester , [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate , [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl octadecanoate , stearic acid [(3S,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester
Smiles: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CC[C@@]3([C@@H]4CC[C@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@@H]([C@@H]1O)O)O
InChi : InChI=1S/C53H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3/t38-,39-,41-,42-,43+,44-,45+,46-,48-,49-,50-,51-,52+,53+/m1/s1
InChi Key : InChIKey=WHXVFRBDLSVIIH-MARYXFLKSA-N
PubChem ID : 70699358
Rotatable bond count : 27 Rule of five : 2
Hydrogen bond acceptor count : 7 Ionization potential : 9.062292
Hydrogen bond donor count : 3 Electric dipole moment : 3.392
XLogP : 19.586 VDW volume : 919.72002
Molecular weight : 842.699955 HOMO-LUMO gap : 9.617000
Herb list :
Refrences & Litretures:
  
579.      Journal:'Int J Diabetol Vasc Dis Res'      Year:'2015'      Volume:'3'      Page:'99'      DOI:'10.19070/2328-353X-1500020'      Title:'Pharmacological Properties of Capparis spinosa Linn'
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