[(3aR,4R,6E,8S,10Z,11aR)-10-(acetyloxymethyl)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-8-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162865945
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,8S,10Z,11aR)-10-(acetyloxymethyl)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-8-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQECWAUVGYBSJX-PWSWYPTOSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.665 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.024 |
| Compound Name | [(3aR,4R,6E,8S,10Z,11aR)-10-(acetyloxymethyl)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-8-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.110845800000001 |
| Inchi | InChI=1S/C22H28O7/c1-6-13(3)21(25)28-17-7-12(2)8-18(24)20-14(4)22(26)29-19(20)10-16(9-17)11-27-15(5)23/h6-7,10,17-20,24H,4,8-9,11H2,1-3,5H3/b12-7+,13-6+,16-10-/t17-,18-,19-,20-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]\1C/C(=C/[C@@H]2[C@@H]([C@@H](C/C(=C1)/C)O)C(=C)C(=O)O2)/COC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyptis Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Source_db:cmaup_ingredients