(3R,5S,7S)-1-(3,5-dimethylphenyl)pentadecane-3,5,7-triol
PubChem CID: 162918037
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,5S,7S)-1-(3,5-dimethylphenyl)pentadecane-3,5,7-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Is Pains | False |
| Molecular Formula | C23H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULZWGIWLPFONIW-ZRBLBEILSA-N |
| Fcsp3 | 0.7391304347826086 |
| Rotatable Bond Count | 14.0 |
| Compound Name | (3R,5S,7S)-1-(3,5-dimethylphenyl)pentadecane-3,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.298 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 364.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 364.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1838032307692306 |
| Inchi | InChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-21(24)16-23(26)17-22(25)12-11-20-14-18(2)13-19(3)15-20/h13-15,21-26H,4-12,16-17H2,1-3H3/t21-,22+,23-/m0/s1 |
| Smiles | CCCCCCCC[C@@H](C[C@@H](C[C@@H](CCC1=CC(=CC(=C1)C)C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrophleum Africanum (Plant) Rel Props:Source_db:cmaup_ingredients