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ScientificNameLabel
24-Hydroxyecdysone
PHCD compound ID : 5626
Chemical Names :
24-Hydroxyecdysone
Molecular Formula : C27H44O7
Molecular Weight : 480.308704
More Details :
Names & Synonyms: (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1S,2R,4S)-2,4,5-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,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R,5S)-3,5,6-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,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R,5S)-3,5,6-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,17R)-10,13-dimethyl-17-[(2S,3R,5S)-6-methyl-3,5,6-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: O[C@@H]([C@H]([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)C)C[C@@H](C(O)(C)C)O
InChi : InChI=1S/C27H44O7/c1-14(19(28)12-23(32)24(2,3)33)15-7-9-27(34)17-10-20(29)18-11-21(30)22(31)13-25(18,4)16(17)6-8-26(15,27)5/h10,14-16,18-19,21-23,28,30-34H,6-9,11-13H2,1-5H3/t14-,15+,16-,18-,19+,21+,22-,23-,25+,26+,27+/m0/s1
InChi Key : InChIKey=ITNNTRGXSFEUIE-AQWZIJQYSA-N
PubChem ID : 102004056
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 7 Ionization potential : 9.819501
Hydrogen bond donor count : 6 Electric dipole moment : 2.343
XLogP : 0.929 VDW volume : 482.380878
Molecular weight : 480.308704 HOMO-LUMO gap : 9.587000
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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