(3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one
PubChem CID: 162913521
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCJNRKCNSIKNEE-PYPXVGBCSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.073 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.126 |
| Compound Name | (3E,6S,10E,14S)-2,14-dihydroxy-2,6,10,14-tetramethylhexadeca-3,10,15-trien-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5767318 |
| Inchi | InChI=1S/C20H34O3/c1-7-20(6,23)14-9-11-16(2)10-8-12-17(3)18(21)13-15-19(4,5)22/h7,11,13,15,17,22-23H,1,8-10,12,14H2,2-6H3/b15-13+,16-11+/t17-,20+/m0/s1 |
| Smiles | C[C@@H](CCC/C(=C/CC[C@@](C)(C=C)O)/C)C(=O)/C=C/C(C)(C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Saligna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Limonia (Plant) Rel Props:Source_db:cmaup_ingredients