(3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one
PubChem CID: 162883340
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PUAPJGQBSUWLAY-UBTJDZBVSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.304 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.69 |
| Compound Name | (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2669930000000007 |
| Inchi | InChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3/b13-12+,16-8+/t17-,20+,21+/m1/s1 |
| Smiles | C[C@@H]1CC[C@](/C=C/[C@@](CC/C=C(/CC(=O)C1)\C)(C)O)(C(C)(C)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients