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ScientificNameLabel
Hydroxyadiantone
PHCD compound ID : 1764
Chemical Names :
Hydroxyadiantone
Molecular Formula : C29H48O2
Molecular Weight : 428.365431
More Details :
Names & Synonyms: 1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone , 1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-oxidanyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
Smiles: CC(=O)[C@@]1(O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C
InChi : InChI=1S/C29H48O2/c1-19(30)29(31)18-17-26(5)22-10-9-21-25(4)14-8-13-24(2,3)20(25)11-15-27(21,6)28(22,7)16-12-23(26)29/h20-23,31H,8-18H2,1-7H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m0/s1
InChi Key : InChIKey=VRAGAYVLFJOKAS-HAFRZABSSA-N
PubChem ID : 21159071
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 9.704661
Hydrogen bond donor count : 1 Electric dipole moment : 3.145
XLogP : 10.743 VDW volume : 463.301714
Molecular weight : 428.365431 HOMO-LUMO gap : 10.643000
Herb list :
Refrences & Litretures:
  
196.      Journal:'Chem. Pharm. Bull'      Year:'1999'      Volume:'47'      Page:'543'      DOI:''      Title:'Fern Constituents: Six New Triterpenoid Alcohols from Adiantum capillus-veneris'
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