[(4R,6E,9S,10Z)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 5321184
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(4R,6E,9S,10Z)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C25H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QROCDJUXOWBONV-KHSPWKLASA-N |
| Fcsp3 | 0.56 |
| Logs | -3.439 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.709 |
| Compound Name | [(4R,6E,9S,10Z)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.038235600000001 |
| Inchi | InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-18-7-6-14(3)10-19(34-24(30)17(12-27)8-9-26)21-16(5)23(29)33-20(21)11-15(18)4/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/b14-6+,15-11-,17-8+/t18-,19+,20?,21?,22?/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C\C2C([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)C(C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schkuhria Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients