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5alpha-Campestan-3-one

PubChem CID: 16061343

Connections displayed (default: 10).
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Compound Synonyms 5alpha-campestan-3-one, methylcholestanone, 3-dehydro-campestanol, (24R)-5alpha-ergostan-3-one, 27212-88-0, (24R)-24-methyl-5alpha-cholestan-3-one, (5a,24R)-Ergostan-3-one, Campestan-3-one, (5alpha)-campestan-3-one, SCHEMBL3722667, CHEBI:18533, DTXSID90581616, LMST01030123, (24r)-24-methyl-5a-cholestan-3-one, Q27109041, (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 607.0
Database Name cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Prediction Hob 1.0
Class Steroids and steroid derivatives
Xlogp 9.2
Superclass Lipids and lipid-like molecules
Subclass Ergostane steroids
Molecular Formula C28H48O
Prediction Swissadme 0.0
Inchi Key DDJMOMHMVFXEQF-JBQSTXLYSA-N
Fcsp3 0.9642857142857144
Logs -6.683
Rotatable Bond Count 5.0
State Solid
Logd 7.323
Synonyms (24R)-24-Methyl-5alpha-cholestan-3-one, (24R)-5alpha-Ergostan-3-one, 3-Dehydro-campestanol, Campestan-3-one, Methylcholestanone, (24R)-24-Methyl-5a-cholestan-3-one, (24R)-24-Methyl-5α-cholestan-3-one, (24R)-5a-Ergostan-3-one, (24R)-5Α-ergostan-3-one, 5a-Campestan-3-one, 5Α-campestan-3-one, (5alpha)-Campestan-3-one, (5alpha,24R)-Ergostan-3-one, (5Α)-campestan-3-one, (5Α,24R)-ergostan-3-one, Ostreastanone, 5alpha-Campestan-3-one
Compound Name 5alpha-Campestan-3-one
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 400.371
Formal Charge 0.0
Monoisotopic Mass 400.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 400.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Esol -7.7902842
Inchi InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1
Smiles C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Ergosterols and derivatives