5alpha-Campestan-3-one
PubChem CID: 16061343
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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 |
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