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ScientificNameLabel
20-Hvdroxvecdvsone
PHCD compound ID : 5622
Chemical Names :
20-Hvdroxvecdvsone
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)-1,2,5-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,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-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,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-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,17S)-10,13-dimethyl-17-[(2R,3R)-6-methyl-2,3,6-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]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](CCC(O)(C)C)O)(O)C)C
InChi : InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChi Key : InChIKey=NKDFYOWSKOHCCO-YPVLXUMRSA-N
PubChem ID : 5459840
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 7 Ionization potential : 9.949704
Hydrogen bond donor count : 6 Electric dipole moment : 1.141
XLogP : 1.049 VDW volume : 482.380878
Molecular weight : 480.308704 HOMO-LUMO gap : 9.515000
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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