[4-acetyloxy-3-methyl-5-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
PubChem CID: 163092620
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [4-acetyloxy-3-methyl-5-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.9 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPJIXRJZUKTUGC-JHMAFAHISA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | 0.556 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.005 |
| Compound Name | [4-acetyloxy-3-methyl-5-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.638426542857143 |
| Inchi | InChI=1S/C31H50O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h18,20-24H,9-17,19H2,1-8H3/b25-18+/t23-,24-/m0/s1 |
| Smiles | CC1=CC(=CC(=C1OC(=O)C)C/C=C(\C)/CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients