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ScientificNameLabel
Inokosterone
PHCD compound ID : 5624
Chemical Names :
Inokosterone
Molecular Formula : C27H44O7
Molecular Weight : 480.308704
More Details :
Names & Synonyms: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,5R)-1,2,6-trihydroxy-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,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-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,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-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,14S,17S)-10,13-dimethyl-17-[(2R,3R,6R)-6-methyl-2,3,7-tris(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: OC[C@@H](CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C
InChi : InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1
InChi Key : InChIKey=JQNVCUBPURTQPQ-GYVHUXHASA-N
PubChem ID : 441828
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 7 Ionization potential : 9.925726
Hydrogen bond donor count : 6 Electric dipole moment : 6.112
XLogP : 0.827 VDW volume : 482.380878
Molecular weight : 480.308704 HOMO-LUMO gap : 9.526000
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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