(2S)-2-heptadecyl-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
PubChem CID: 162823697
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-heptadecyl-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C28H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHWYIGCAPQMCPS-QHCPKHFHSA-N |
| Fcsp3 | 0.75 |
| Logs | -7.978 |
| Rotatable Bond Count | 16.0 |
| Logd | 6.928 |
| Compound Name | (2S)-2-heptadecyl-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 446.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.527616400000001 |
| Inchi | InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h23,30-31H,4-20H2,1-3H3/t23-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCC[C@H]1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O |
| Nring | 17.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients