(4-Hydroxy-8,8-dimethyl-5-oxo-2-propan-2-yl-6,7-dihydrophenanthren-3-yl) hexadecanoate
PubChem CID: 11720792
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-hydroxy-8,8-dimethyl-5-oxo-2-propan-2-yl-6,7-dihydrophenanthren-3-yl) hexadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 12.0 |
| Is Pains | True |
| Molecular Formula | C35H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVIVTXRCWKEIJS-UHFFFAOYSA-N |
| Fcsp3 | 0.6571428571428571 |
| Rotatable Bond Count | 17.0 |
| Compound Name | (4-Hydroxy-8,8-dimethyl-5-oxo-2-propan-2-yl-6,7-dihydrophenanthren-3-yl) hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.387 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 536.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 536.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.795884989743591 |
| Inchi | InChI=1S/C35H52O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)39-34-27(25(2)3)24-26-20-21-28-32(31(26)33(34)38)29(36)22-23-35(28,4)5/h20-21,24-25,38H,6-19,22-23H2,1-5H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC1=C(C=C2C=CC3=C(C2=C1O)C(=O)CCC3(C)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients