(1S,4S,6S,8R,9R,12S,13S,16R,17R)-6,9-dihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID: 5458901
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| Compound Synonyms | NSC376677 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4S,6S,8R,9R,12S,13S,16R,17R)-6,9-dihydroxy-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 | 1.9 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDIFXKVLMXAILB-VOAOTNMWSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.755 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.877 |
| Compound Name | (1S,4S,6S,8R,9R,12S,13S,16R,17R)-6,9-dihydroxy-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 | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3280156000000005 |
| Inchi | InChI=1S/C20H28O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h9-14,16,21,23H,4-8H2,1-3H3/t9-,10-,11-,12+,13+,14-,16-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)O[C@@H]4[C@@]35CO[C@H]([C@@H]5C([C@H](C4)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Trichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients