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ScientificNameLabel
Isoadiantone
PHCD compound ID : 1761
Chemical Names :
Isoadiantone
Molecular Formula : C29H48O1
Molecular Weight : 412.370516
More Details :
Names & Synonyms: 1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone
Smiles: CC(=O)[C@@H]1CC[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/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21-,22-,23+,24+,26-,27-,28+,29+/m0/s1
InChi Key : InChIKey=DCBAVUVLEYSTPU-ZTPVQENVSA-N
PubChem ID : 3041569
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 1 Ionization potential : 9.612075
Hydrogen bond donor count : 0 Electric dipole moment : 2.787
XLogP : 12.323 VDW volume : 454.511487
Molecular weight : 412.370516 HOMO-LUMO gap : 10.632000
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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