(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
PubChem CID: 163193306
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C28H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLPJBLZJTMXETL-HBNUPATHSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.458 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.973 |
| Compound Name | (2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.446100006451614 |
| Inchi | InChI=1S/C28H42O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-22(5)23(6)25(29)26(30)27(24)31-28/h11,13,15,29-30H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+/t28-/m0/s1 |
| Smiles | CC1=C(C(=C(C2=C1CC[C@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients