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(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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: 14380582

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Bactoprenols
Deep Smiles OC/C=CCC/C=CCC/C=CCC/C=CCC/C=CCC/C=CCC/C=CCC/C=CCC/C=C/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C)))))C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C)))))/C
Heavy Atom Count 61.0
Classyfire Class Prenol lipids
Classyfire Subclass Polyprenols
Isotope Atom Count 0.0
Molecular Complexity 1570.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 21.5
Gsk 4 400 Rule False
Molecular Formula C60H98O
Prediction Swissadme 0.0
Inchi Key BDMCAOBQLHJGBE-CTPVASEHSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -3.262
Rotatable Bond Count 34.0
Logd 7.962
Synonyms ficaprenol-12
Esol Class Moderately soluble
Functional Groups C/C=C(/C)C, C/C=C(C)C, CC=C(C)C, CO
Compound Name (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 11.0
Lipinski Rule Of 5 False
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
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 11.0
Egan Rule False
Np Classifier Superclass Polyprenols