[(3aR,4R,6E,8R,10E,11aR)-8-acetyloxy-10-(acetyloxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 163189667
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,8R,10E,11aR)-8-acetyloxy-10-(acetyloxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FABMONTXKNLDOB-IFGVGINWSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.95 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.345 |
| Compound Name | [(3aR,4R,6E,8R,10E,11aR)-8-acetyloxy-10-(acetyloxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.6048752000000017 |
| Inchi | InChI=1S/C24H30O8/c1-7-14(3)23(27)31-20-9-13(2)8-19(30-17(6)26)10-18(12-29-16(5)25)11-21-22(20)15(4)24(28)32-21/h7-8,11,19-22H,4,9-10,12H2,1-3,5-6H3/b13-8+,14-7+,18-11+/t19-,20+,21+,22+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C/C(=C/[C@@H](C/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/COC(=O)C)OC(=O)C)/C |
| Nring | 2.0 |
| 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