15-(3,4-Dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
PubChem CID: 76031895
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| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Description | Constituent of Secale cerale seeds (rye). Secasterone is found in cereals and cereal products and rye. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 5.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Ergostane steroids |
| Molecular Formula | C28H46O4 |
| Inchi Key | WDGGOKUICSKRHH-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Secasterone |
| Substituent Name | Ergostane-skeleton, Dihydroxy bile acid, alcohol, or derivatives, 23-hydroxysteroid, Hydroxy bile acid, alcohol, or derivatives, 22-hydroxysteroid, Bile acid, alcohol, or derivatives, 6-oxosteroid, Oxosteroid, Hydroxysteroid, Oxepane, Cyclohexanone, Secondary alcohol, Ketone, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Oxirane, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | 15-(3,4-Dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one |
| Kingdom | Organic compounds |
| Exact Mass | 446.34 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 446.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3 |
| Smiles | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC5C(C4)O5)C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:fooddb_chem_all