Skip Navigation Links
ScientificNameLabel
5-Hydroxyabutasterone
PHCD compound ID : 5628
Chemical Names :
5-Hydroxyabutasterone
Molecular Formula : C27H44O9
Molecular Weight : 512.298533
More Details :
Names & Synonyms: (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R,4S)-1,2,4,5-tetrahydroxy-1,5-dimethyl-hexyl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one , (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one , (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one , (2S,3R,5S,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,3R,5S)-6-methyl-2,3,5,6-tetrakis(oxidanyl)heptan-2-yl]-2,3,5,14-tetrakis(oxidanyl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Smiles: O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](C[C@@H](C(O)(C)C)O)O)(O)C)C
InChi : InChI=1S/C27H44O9/c1-22(2,33)19(30)11-20(31)25(5,34)18-7-9-26(35)15-10-21(32)27(36)13-17(29)16(28)12-24(27,4)14(15)6-8-23(18,26)3/h10,14,16-20,28-31,33-36H,6-9,11-13H2,1-5H3/t14-,16-,17+,18-,19-,20+,23+,24+,25+,26+,27+/m0/s1
InChi Key : InChIKey=VTQDNMCNLAYGSH-PFENJZEKSA-N
PubChem ID : 102004055
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.947675
Hydrogen bond donor count : 8 Electric dipole moment : 6.904
XLogP : -0.71 VDW volume : 499.961332
Molecular weight : 512.298533 HOMO-LUMO gap : 9.396000
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'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us