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ScientificNameLabel
27-deoxyacetylacteol
PHCD compound ID : 4221
Chemical Names :
27-deoxyacetylacteol
Molecular Formula : C32H48O6
Molecular Weight : 528.345089
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@@H]1[C@H](C2)O[C@]2(C[C@H]1C)OC[C@@]1([C@H]2O1)C)C)(C)C)O
InChi : InChI=1S/C32H48O6/c1-17-12-32(25-28(6,38-25)16-35-32)37-19-13-27(5)21-9-8-20-26(3,4)22(34)10-11-30(20)15-31(21,30)14-23(36-18(2)33)29(27,7)24(17)19/h17,19-25,34H,8-16H2,1-7H3/t17-,19+,20+,21+,22+,23-,24+,25-,27+,28-,29-,30-,31+,32+/m1/s1
InChi Key : InChIKey=ASEIXYLDNILDGO-QWOZCBBFSA-N
PubChem ID : 101280213
Rotatable bond count : 2 Rule of five : 1
Hydrogen bond acceptor count : 6 Ionization potential : 9.720048
Hydrogen bond donor count : 1 Electric dipole moment : 1.123
XLogP : 6.456 VDW volume : 513.281199
Molecular weight : 528.345089 HOMO-LUMO gap : 10.883000
Herb list :
Refrences & Litretures:
  
610.      Journal:'J. Agric. Food Chem'      Year:'2005'      Volume:'53'      Page:'1379'      DOI:'10.1021/jf048300d'      Title:'LC/TIS-MS Fingerprint Profiling of Cimicifuga Species and Analysis of 23-Epi-26-deoxyactein in Cimicifuga racemosa Commercial Products'
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