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4alpha,14alpha-Dimethyl-24-methylene-cholest-7,9(11)-dien-3beta-ol

PubChem CID: 5283649

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Compound Synonyms 4alpha,14alpha-dimethyl-24-methylene-cholest-7,9(11)-dien-3beta-ol, LMST01030107, CHEMBL520429, CHEBI:172989, (3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, 4alpha,14alpha-dimethyl-5alpha-ergosta-7,9(11),24(28)-trien-3beta-ol
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 786.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Prediction Hob 0.0
Xlogp 8.8
Molecular Formula C30H48O
Prediction Swissadme 0.0
Inchi Key MQQBTSOGCQNWAX-VSADUBDNSA-N
Fcsp3 0.8
Logs -6.809
Rotatable Bond Count 5.0
Logd 6.037
Compound Name 4alpha,14alpha-Dimethyl-24-methylene-cholest-7,9(11)-dien-3beta-ol
Prediction Hob Swissadme 0.0
Exact Mass 424.371
Formal Charge 0.0
Monoisotopic Mass 424.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 424.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -7.6620206
Inchi InChI=1S/C30H48O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h12,14,19,21-24,27,31H,3,9-11,13,15-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
Smiles C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3C2=CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)C)O
Nring 4.0
Defined Bond Stereocenter Count 0.0