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ScientificNameLabel
Abutasterone
PHCD compound ID : 5627
Chemical Names :
Abutasterone
Molecular Formula : C27H44O8
Molecular Weight : 496.303618
More Details :
Names & Synonyms: (2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4,5-tetrahydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one , (2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one , (2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one , (2S,3R,5R,9R,10R,13R,17S)-10,13-dimethyl-17-[(2R,3R,5S)-6-methyl-2,3,5,6-tetrakis(oxidanyl)heptan-2-yl]-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Smiles: O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@@H](C(O)(C)C)O)O)(O)C)C
InChi : InChI=1S/C27H44O8/c1-23(2,33)21(31)12-22(32)26(5,34)20-7-9-27(35)15-10-17(28)16-11-18(29)19(30)13-24(16,3)14(15)6-8-25(20,27)4/h10,14,16,18-22,29-35H,6-9,11-13H2,1-5H3/t14-,16-,18+,19-,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChi Key : InChIKey=NXKBQUXBPMOHPK-MLXSIWSOSA-N
PubChem ID : 181942
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 8 Ionization potential : 10.030348
Hydrogen bond donor count : 7 Electric dipole moment : 4.057
XLogP : 0.019 VDW volume : 491.171105
Molecular weight : 496.303618 HOMO-LUMO gap : 9.514000
Herb list :
Refrences & Litretures:
  
948.      Journal:'TetMtedmn'      Year:'1994'      Volume:'50'      Page:'1247'      DOI:'10.1016/S0040-4020(01)85247-9'      Title:'New Ecdysteroids from Polypodium vulgare'
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