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Triterpene B
PHCD compound ID : 2716
Chemical Names :
Triterpene B , Triterpene A
Molecular Formula : C29H38O4
Molecular Weight : 450.27701
More Details :
Names & Synonyms: (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid , (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid , (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-11-keto-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Smiles: O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C
InChi : InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
InChi Key : InChIKey=KQJSQWZMSAGSHN-JJWQIEBTSA-N
PubChem ID : 122724
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 4 Ionization potential : 8.378345
Hydrogen bond donor count : 2 Electric dipole moment : 7.071
XLogP : 7.98 VDW volume : 467.699874
Molecular weight : 450.27701 HOMO-LUMO gap : 7.240000
Herb list :
Refrences & Litretures:
  
315.      Journal:'FABAD J. Pharm. Sci'      Year:'2004'      Volume:'29'      Page:'93'      DOI:''      Title:'Chemical Constituents of Verbascum L. Species'
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