methyl (1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-5-[(2R)-2,3-dihydroxypropoxy]-4-methyl-5-oxopenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate
PubChem CID: 162882919
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-5-[(2R)-2,3-dihydroxypropoxy]-4-methyl-5-oxopenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBUYSOIWVUUQEY-RFBFNNCJSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.186 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.469 |
| Compound Name | methyl (1R,7S,8S,9R)-7-acetyloxy-9-[(1E,3E)-5-[(2R)-2,3-dihydroxypropoxy]-4-methyl-5-oxopenta-1,3-dienyl]-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.117697600000002 |
| Inchi | InChI=1S/C26H34O10/c1-16(21(30)34-15-19(29)14-27)6-5-10-24(3)20-9-12-25(23(32)36-24)11-7-18(22(31)33-4)8-13-26(20,25)35-17(2)28/h5-7,10,19-20,27,29H,8-9,11-15H2,1-4H3/b10-5+,16-6+/t19-,20+,24-,25-,26+/m1/s1 |
| Smiles | C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)OC[C@@H](CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients