[(1R,3S,4R,7R,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
PubChem CID: 163082480
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3S,4R,7R,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KUQAHARRQPAVLU-VCJIBENYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.418 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.17 |
| Compound Name | [(1R,3S,4R,7R,8R,11R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4627434000000012 |
| Inchi | InChI=1S/C22H34O7/c1-13-15-6-10-22(5,29-19(13)25)18(27-14(2)23)7-9-20(3,26)17-8-11-21(4,28-17)16(24)12-15/h15-18,24,26H,1,6-12H2,2-5H3/t15-,16+,17-,18-,20-,21-,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]([C@H]2CC[C@@](O2)([C@H](C[C@H]3CC[C@]1(OC(=O)C3=C)C)O)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Nubigenus (Plant) Rel Props:Source_db:cmaup_ingredients