Cholestan-6-one deriv
PubChem CID: 3239
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| Compound Synonyms | 24-Epibrassinolide, 72962-43-7, 93860-61-8, 15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one, CHOLESTAN-6-ONE DERIV, brassinosteroid, Brassinolide?, NSC325306, NSC325611, 78821-42-8, 10-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3h-benzo[c]indeno[5,4-e]oxepin-3-one, CHEMBL1967970, SCHEMBL20561407, DTXSID10860955, CHEBI:201452, BCP20059, BCP29597, AKOS030254646, NSC-325611, AS-76605, 24-Epibrassinolide, 22(R),23(R)-Brassinolide, Brassin lactone, (2a,3a,5a,22R,23R,24S)-2,3,22,23-Tetrahydroxy-B-homo-7-oxaergostan-6-one, (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7.0^{12,16]octadecan-8-one, (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0^{2,7.0^{12,16]octadecan-8-one, (2R,4R,5S,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Description | Constituent of Vicia faba pollen. 24-Epibrassinolide is found in pulses and broad bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroid lactones |
| Molecular Formula | C28H48O6 |
| Inchi Key | IXVMHGVQKLDRKH-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 24-Epibrassinolide, Epibrassinolide R, 2alpha,3alpha,22alpha,23alpha-Tetrahydroxy-24alpha-methyl-b-homo-7-oxa-5alpha-cholestan-6-one, Brassinolide, Brassinolide, (2alpha,3alpha,5alpha,22S,23S)-isomer, Brassinolide, (2alpha,3alpha,5alpha.22R,23R)-isomer |
| Substituent Name | Brassinolide-skeleton, Caprolactone, Oxepane, Cyclic alcohol, Secondary alcohol, Lactone, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | Cholestan-6-one deriv |
| Kingdom | Organic compounds |
| Exact Mass | 480.345 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 480.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3 |
| Smiles | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Brassinolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all