(3R,5S,7S)-1-(3,5-dimethylphenyl)icosane-3,5,7-triol
PubChem CID: 163062088
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,5S,7S)-1-(3,5-dimethylphenyl)icosane-3,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C28H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SENIKUGZBXYRQR-IARZGTGTSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -6.518 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.488 |
| Compound Name | (3R,5S,7S)-1-(3,5-dimethylphenyl)icosane-3,5,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 434.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.968396806451614 |
| Inchi | InChI=1S/C28H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(29)21-28(31)22-27(30)17-16-25-19-23(2)18-24(3)20-25/h18-20,26-31H,4-17,21-22H2,1-3H3/t26-,27+,28-/m0/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H](C[C@@H](C[C@@H](CCC1=CC(=CC(=C1)C)C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrophleum Africanum (Plant) Rel Props:Source_db:cmaup_ingredients