CID 497361
PubChem CID: 497361
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[2,4,6-trihydroxy-3-[(2R,4R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C33H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGXZVDAPLSTBGZ-VAVYLYDRSA-N |
| Fcsp3 | 0.4242424242424242 |
| Logs | -3.254 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.629 |
| Compound Name | CID 497361 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.317491200000003 |
| Inchi | InChI=1S/C33H40O7/c1-2-3-4-5-6-7-8-9-10-11-26(36)32-28(38)20-27(37)31(33(32)39)25-19-29(21-12-14-22(34)15-13-21)40-30-18-23(35)16-17-24(25)30/h12-18,20,25,29,34-35,37-39H,2-11,19H2,1H3/t25-,29-/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)C1=C(C=C(C(=C1O)[C@@H]2C[C@@H](OC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients