[(1S,2R,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] hydrogen carbonate
PubChem CID: 90670207
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| Compound Synonyms | CHEMBL3233963 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] hydrogen carbonate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QSVARWSZUOBURA-VXTMCFFMSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.931 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.391 |
| Compound Name | [(1S,2R,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] hydrogen carbonate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1334768000000013 |
| Inchi | InChI=1S/C21H30O7/c1-10-15-11(23)7-13-20(3)6-4-5-19(2,9-22)12(20)8-14(28-18(26)27)21(13,16(10)24)17(15)25/h11-15,17,22-23,25H,1,4-9H2,2-3H3,(H,26,27)/t11-,12+,13-,14+,15+,17+,19+,20+,21-/m0/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)OC(=O)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients