[(3aR,4R,6E,9S,10Z,11aR)-6,10-dimethyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 145955329
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4169600 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,9S,10Z,11aR)-6,10-dimethyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C25H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIXMYYDOIGCLEK-OOBNBKPPSA-N |
| Fcsp3 | 0.56 |
| Logs | -3.893 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.0 |
| Compound Name | [(3aR,4R,6E,9S,10Z,11aR)-6,10-dimethyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.2855418000000016 |
| Inchi | InChI=1S/C25H34O8/c1-14(2)10-22(28)31-20-11-15(3)6-7-19(32-25(30)18(13-27)8-9-26)16(4)12-21-23(20)17(5)24(29)33-21/h6,8,12,14,19-21,23,26-27H,5,7,9-11,13H2,1-4H3/b15-6+,16-12-,18-8+/t19-,20+,21+,23+/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)CC(C)C)C(=C)C(=O)O2)/C)OC(=O)/C(=C/CO)/CO |
| Nring | 2.0 |
| 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