(1S,4S,8R,9R,11S,13S,16S,17R)-9-hydroxy-11-methoxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID: 127030871
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| Compound Synonyms | CHEMBL3780999 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,8R,9R,11S,13S,16S,17R)-9-hydroxy-11-methoxy-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 | 2.9 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QZIYJYMZUWBXJX-JQHQHIEMSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.587 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.857 |
| Compound Name | (1S,4S,8R,9R,11S,13S,16S,17R)-9-hydroxy-11-methoxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-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 | -3.972683000000001 |
| Inchi | InChI=1S/C21H30O6/c1-10-11-5-6-12-20(9-11,15(10)22)17(24)26-13-7-8-19(2,3)14-16(23)27-18(25-4)21(12,13)14/h10-14,16,18,23H,5-9H2,1-4H3/t10-,11+,12-,13+,14-,16-,18+,20+,21?/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)O[C@@H]4C35[C@H]([C@@H](O[C@@H]5OC)O)C(CC4)(C)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