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Cerevisterol

PubChem CID: 10181133

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Compound Synonyms Cerevisterol, 516-37-0, Cerevisterin, CHEBI:68083, 6MHQ9J8E6J, (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol, Ergosta-7,22-diene-3,5,6-triol, (3beta,5alpha,6beta,22E)-, Ergosta-7,22E-diene-3beta,5alpha,6beta-triol, 5alpha-Ergosta-7,22-diene-3beta,5,6beta-triol, (22E)-ergosta-7,22-diene-3beta,5alpha,6beta-triol, (3S,5R,6R,9S,10R,13R,14R,17R)-17-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthrene-3,5,6-triol, 5alpha-Ergosta-7,22-diene-3beta,5,6-triol, UNII-6MHQ9J8E6J, 5.alpha.-Ergosta-7,22-diene-3.beta.,5,6.beta.-triol, Ergosta-7,22-diene-3,5,6-triol, (3.beta.,5.alpha.,6.beta.)-, CHEMBL491546, SCHEMBL3277925, Ergosta-7,22-diene-3,5,6-triol, (3.beta.,5.alpha.,6.beta.,22E)-, DTXSID001045318, HY-N3571, AKOS040760066, FC42622, FS-9952, CS-0023859, Q15410887, Ergosta-7,22-diene-3,5,6-triol, (3beta,5alpha,6beta)-, (3beta,5alpha,6beta,22E)-Ergosta-7,22-diene-3,5,6-triol
Topological Polar Surface Area 60.7
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 741.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Prediction Hob 0.0
Xlogp 5.6
Molecular Formula C28H46O3
Prediction Swissadme 0.0
Inchi Key ARXHRTZAVQOQEU-BRVLHLJYSA-N
Fcsp3 0.8571428571428571
Logs -5.161
Rotatable Bond Count 4.0
Logd 4.975
Compound Name Cerevisterol
Prediction Hob Swissadme 0.0
Exact Mass 430.345
Formal Charge 0.0
Monoisotopic Mass 430.345
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 430.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -5.767872600000001
Inchi InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
Smiles C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
Nring 4.0
Defined Bond Stereocenter Count 1.0