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(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-OL

PubChem CID: 14380581

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Compound Synonyms ficaprenol (C60), 15575-05-0, (2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-DODECAMETHYLOCTATETRACONTA-2,6,10,14,18,22,26,30,34,38,42,46-DODECAEN-1-OL, HY-165900
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1570.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol
Prediction Hob 0.0
Xlogp 21.5
Molecular Formula C60H98O
Prediction Swissadme 0.0
Inchi Key BDMCAOBQLHJGBE-GNZYJLLNSA-N
Fcsp3 0.6
Logs -5.506
Rotatable Bond Count 34.0
Logd 9.52
Compound Name (2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-OL
Prediction Hob Swissadme 0.0
Exact Mass 834.762
Formal Charge 0.0
Monoisotopic Mass 834.762
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 835.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 11.0
Esol -16.7176466
Inchi InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+
Smiles CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
Nring 0.0
Defined Bond Stereocenter Count 11.0

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Saxatilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Euphorbia Latazi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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