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ScientificNameLabel
Triterpenoid derivative
PHCD compound ID : 3263
Chemical Names :
Triterpenoid derivative
Molecular Formula : C29H46O4
Molecular Weight : 458.33961
More Details :
Names & Synonyms: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid , (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-ethanoyl-5a,5b,8,8,11a-pentamethyl-9-oxidanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Smiles: CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O
InChi : InChI=1S/C29H46O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29-/m0/s1
InChi Key : InChIKey=RVMPLOSJMIQORE-FUAAEJBOSA-N
PubChem ID : 64980
Rotatable bond count : 2 Rule of five : 1
Hydrogen bond acceptor count : 4 Ionization potential : 9.861797
Hydrogen bond donor count : 2 Electric dipole moment : 3.255
XLogP : 7.533 VDW volume : 478.245709
Molecular weight : 458.33961 HOMO-LUMO gap : 10.717000
Herb list :
Refrences & Litretures:
  
443.      Journal:'Food Chemistry'      Year:'2015'      Volume:'166'      Page:'179'      DOI:'10.1016/j.foodchem.2014.06.011'      Title:'HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits'
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