[(1R,2S,3S,4R,7S,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162897234
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,4R,7S,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEWJOPKSFGXYQJ-XXOQKWFXSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.127 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.519 |
| Compound Name | [(1R,2S,3S,4R,7S,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3049040000000014 |
| Inchi | InChI=1S/C20H26O8/c1-5-8(2)16(23)25-11-6-10-18(3)15(27-18)13-12(9(7-21)17(24)26-13)14(22)20(10)19(11,4)28-20/h5,9-15,21-22H,6-7H2,1-4H3/b8-5+/t9-,10+,11-,12+,13-,14-,15-,18+,19+,20+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@@H]2[C@@]3([C@@H](O3)[C@@H]4[C@@H]([C@@H](C(=O)O4)CO)[C@@H]([C@@]25[C@@]1(O5)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients