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ScientificNameLabel
Stigmasten-22-ol
PHCD compound ID : 4667
Chemical Names :
Stigmasten-22-ol
Molecular Formula : C29H50O1
Molecular Weight : 414.386166
More Details :
Names & Synonyms: (8R,9S,10S,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol , (8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol , (8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Smiles: CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C
InChi : InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChi Key : InChIKey=CSVWWLUMXNHWSU-OYQPQXIVSA-N
PubChem ID : 24781084
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 1 Ionization potential : 9.451508
Hydrogen bond donor count : 1 Electric dipole moment : 1.875
XLogP : 12.336 VDW volume : 466.867946
Molecular weight : 414.386166 HOMO-LUMO gap : 10.766000
Herb list :
Refrences & Litretures:
  
741.      Journal:'Journal of the American Oil Chemists' Society'      Year:'1998'      Volume:'75'      Page:'51'      DOI:'10.1007/s11746-998-0009-8'      Title:'4-Demethylsterols and Triterpene Alcohols from Two Vanilla Bean Species: Vanilla fragrans and V. tahitensis'
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