(1S,4S,8R,11S,13S,16S,17R)-11-hydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID: 127033769
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3781704 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,8R,11S,13S,16S,17R)-11-hydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUYKREFAEVXJRQ-SBPHTYTOSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.427 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.938 |
| Compound Name | (1S,4S,8R,11S,13S,16S,17R)-11-hydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.839921800000001 |
| Inchi | InChI=1S/C20H28O5/c1-10-11-4-5-12-19(8-11,15(10)21)16(22)25-14-6-7-18(2,3)13-9-24-17(23)20(12,13)14/h10-14,17,23H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,17+,19+,20?/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)O[C@@H]4C35[C@H](CO[C@@H]5O)C(CC4)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Phyllostachys (Plant) Rel Props:Source_db:cmaup_ingredients