(1S,4S,8R,9R,13S,16S)-11-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID: 127030869
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| Compound Synonyms | CHEMBL3781100 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,8R,9R,13S,16S)-11-hydroxy-9-methoxy-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 | 2.8 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJVRXPKRTJKFCO-NIZYVPRXSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.39 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.421 |
| Compound Name | (1S,4S,8R,9R,13S,16S)-11-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.890883800000001 |
| Inchi | InChI=1S/C21H28O6/c1-10-11-5-6-12-20(9-11,15(10)22)17(23)26-13-7-8-19(2,3)14-16(25-4)27-18(24)21(12,13)14/h11-14,16,18,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,16+,18?,20-,21?/m0/s1 |
| Smiles | CC1(CC[C@H]2C3([C@@H]1[C@@H](OC3O)OC)[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