26-Hydroxycastasterone
PubChem CID: 101408509
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 26-hydroxycastasterone, CHEBI:133216, (22R,23R)-2alpha,3alpha,22,23,26-pentahydroxy-5alpha-campestan-6-one, (2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22,23,26-pentahydroxyergostan-6-one |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3S,5S,8S,9S,10R,13S,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C28H48O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIHKVCBPOTYEGP-ZHTUDUEMSA-N |
| Fcsp3 | 0.9642857142857144 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 26-Hydroxycastasterone |
| Prediction Hob Swissadme | 0.0 |
| 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 | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.616653200000001 |
| Inchi | InChI=1S/C28H48O6/c1-14(13-29)15(2)25(33)26(34)16(3)18-6-7-19-17-10-22(30)21-11-23(31)24(32)12-28(21,5)20(17)8-9-27(18,19)4/h14-21,23-26,29,31-34H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients