[(E)-2-[[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 101599911
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 | 998.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-2-[[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C25H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKENNDDTWAKEFP-FBBSNBEISA-N |
| Fcsp3 | 0.48 |
| Logs | -2.641 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.605 |
| Compound Name | [(E)-2-[[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.9203372000000014 |
| Inchi | InChI=1S/C25H30O9/c1-13-4-5-18-14(2)10-19(21-15(3)23(29)34-22(21)20(13)18)33-25(31)17(7-9-27)12-32-24(30)16(11-28)6-8-26/h4,6-7,19-22,26-28H,3,5,8-12H2,1-2H3/b16-6+,17-7+/t19-,20+,21-,22-/m1/s1 |
| Smiles | CC1=C2CC=C([C@@H]2[C@@H]3[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/COC(=O)/C(=C/CO)/CO)C(=C)C(=O)O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients