(2S,5S,6R,8S,9R,11R,16R,17R)-9,16,17-trihydroxy-6-(methoxymethyl)-12,12-dimethylpentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione
PubChem CID: 162643115
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| Compound Synonyms | CHEMBL4776097 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,5S,6R,8S,9R,11R,16R,17R)-9,16,17-trihydroxy-6-(methoxymethyl)-12,12-dimethylpentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SAGGJAMXTFOQBZ-KMRBEDRYSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.995 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.189 |
| Compound Name | (2S,5S,6R,8S,9R,11R,16R,17R)-9,16,17-trihydroxy-6-(methoxymethyl)-12,12-dimethylpentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.325383 |
| Inchi | InChI=1S/C21H30O6/c1-18(2)7-4-8-19-12-6-5-10-11(9-27-3)15(23)20(12,14(10)22)21(26,17(19)25)16(24)13(18)19/h10-14,17,22,25-26H,4-9H2,1-3H3/t10-,11-,12-,13+,14+,17+,19?,20+,21-/m0/s1 |
| Smiles | CC1(CCCC23[C@@H]1C(=O)[C@]([C@@H]2O)([C@]45[C@H]3CC[C@H]([C@H]4O)[C@@H](C5=O)COC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients