(1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID: 127032864
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| Compound Synonyms | CHEMBL3781608 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDHUCTWJQVFJAT-CBAANSRUSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.185 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.793 |
| Compound Name | (1S,4S,8R,9R,13S,16S)-9,11-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5297164000000003 |
| Inchi | InChI=1S/C20H26O6/c1-9-10-4-5-11-19(8-10,14(9)21)16(23)25-12-6-7-18(2,3)13-15(22)26-17(24)20(11,12)13/h10-13,15,17,22,24H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+,17?,19-,20?/m0/s1 |
| Smiles | CC1(CC[C@H]2C3([C@@H]1[C@@H](OC3O)O)[C@@H]4CC[C@H]5C[C@]4(C(=O)C5=C)C(=O)O2)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