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ScientificNameLabel
Lupenone
PHCD compound ID : 5630
Chemical Names :
Lupenone
Molecular Formula : C30H48O1
Molecular Weight : 424.370516
More Details :
Names & Synonyms: (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one , (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-(1-methylethenyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one , (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one , (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Smiles: CC(=C)[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)CCC(=O)C1(C)C)C
InChi : InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
InChi Key : InChIKey=GRBHNQFQFHLCHO-BHMAJAPKSA-N
PubChem ID : 92158
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 1 Ionization potential : 9.515094
Hydrogen bond donor count : 0 Electric dipole moment : 3.850
XLogP : 11.294 VDW volume : 469.171013
Molecular weight : 424.370516 HOMO-LUMO gap : 10.651000
Herb list :
Refrences & Litretures:
  
949.      Journal:'Research Journal of Pharmaceutical Sciences'      Year:'1'      Volume:'9'      Page:'23'      DOI:''      Title:'Isolation and Structural Characterization of Lupane Triterpenes from Polypodium Vulgare'
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