[(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate
PubChem CID: 162853002
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYTQVGSRQSVLQM-VFGFEDTLSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -6.729 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.656 |
| Compound Name | [(3E,5S,6R,7E,9E)-2-acetyloxy-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.8693598 |
| Inchi | InChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+/t15-,18+/m1/s1 |
| Smiles | C[C@H](/C=C/C=C(\C)/C=C)[C@H](/C=C/C(C)(C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients