[(E)-4-[[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxy]-3-(hydroxymethyl)-4-oxobut-2-enyl] 2-hydroxy-3-methylpentanoate
PubChem CID: 14488490
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| Compound Synonyms | CHEMBL4176361 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-4-[[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxy]-3-(hydroxymethyl)-4-oxobut-2-enyl] 2-hydroxy-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C26H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BONDXHVWOVLQNF-GTEQDPQBSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -4.564 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.049 |
| Compound Name | [(E)-4-[[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxy]-3-(hydroxymethyl)-4-oxobut-2-enyl] 2-hydroxy-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.2797030000000014 |
| Inchi | InChI=1S/C26H36O9/c1-6-15(3)23(29)26(32)33-10-9-18(13-27)25(31)35-20-11-14(2)7-8-19(28)16(4)12-21-22(20)17(5)24(30)34-21/h7,9,12,15,19-23,27-29H,5-6,8,10-11,13H2,1-4H3/b14-7+,16-12+,18-9+/t15?,19-,20+,21+,22+,23?/m0/s1 |
| Smiles | CCC(C)C(C(=O)OC/C=C(\CO)/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schkuhria Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients