2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID: 14134975
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VRDLGTLMAZPOMK-UHFFFAOYSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -3.51 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.15 |
| Compound Name | 2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.612818600000001 |
| Inchi | InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3 |
| Smiles | CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CC(C(C5)O)O)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients