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cyclomargenol
PHCD compound ID : 5649
Chemical Names :
cyclomargenol
Molecular Formula : C32H54O1
Molecular Weight : 454.417466
More Details :
Names & Synonyms: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(1R,4R)-4-ethyl-1,5-dimethyl-hex-5-enyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol , (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanol , (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol , (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol , (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methyl-hept-6-en-2-yl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Smiles: CC[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C
InChi : InChI=1S/C32H54O/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25-28(5,6)27(33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h22-27,33H,2,9-20H2,1,3-8H3/t22-,23-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1
InChi Key : InChIKey=SCZACXVTRCZQAH-JWOVXNMDSA-N
PubChem ID : 101658822
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 1 Ionization potential : 9.589871
Hydrogen bond donor count : 1 Electric dipole moment : 1.648
XLogP : 13.039 VDW volume : 506.399441
Molecular weight : 454.417466 HOMO-LUMO gap : 10.896000
Herb list :
Refrences & Litretures:
  
953.      Journal:'European Medicines Agency'      Year:'2008'      Volume:''      Page:''      DOI:''      Title:'ASSESSMENT REPORT ON POLYPODIUM VULGARE L., RHIZOMA'
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