CID 171176
PubChem CID: 171176
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015897181 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,5S,9R,13R,14S,15R,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHRDRHNMTIXZNY-LYWMJAAVSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.282 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.173 |
| Compound Name | CID 171176 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4335164000000002 |
| Inchi | InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15+,16?,18?,19?,20-/m0/s1 |
| Smiles | CC1(CC[C@@H](C23[C@@H]1[C@@H]([C@]4(C56[C@H]2CC[C@H]([C@H]5OC3O4)C(=C)C6=O)O)O)O)C |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients