[(E)-2-[[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID: 162973269
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 | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-2-[[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOGPJYWETDSFNM-LSWNUCFPSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.289 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.887 |
| Compound Name | [(E)-2-[[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.6195364000000017 |
| Inchi | InChI=1S/C25H32O9/c1-14-6-5-7-15(2)11-21(22-17(4)24(30)33-20(22)10-14)34-25(31)18(8-9-26)13-32-23(29)16(3)19(28)12-27/h7-8,10,19-22,26-28H,3-6,9,11-13H2,1-2H3/b14-10+,15-7+,18-8+/t19-,20-,21-,22+/m1/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/COC(=O)C(=C)[C@@H](CO)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 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