1aR,6aS,12aR-11-Hydroxyamorphispironone
PubChem CID: 25135580
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| Compound Synonyms | CHEMBL491618, 1aR,6aS,12aR-11-Hydroxyamorphispironone |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (12R,13R,16S)-9-hydroxy-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C23H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZBTGBOZTIJWBIP-ICPLQIHGSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.981 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.883 |
| Compound Name | 1aR,6aS,12aR-11-Hydroxyamorphispironone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.981836006451614 |
| Inchi | InChI=1S/C23H22O8/c1-22(2)6-5-11-13(31-22)7-12(24)18-20(26)19-16(30-21(11)18)10-29-23(19)9-15(28-4)14(27-3)8-17(23)25/h5-9,16,19,24H,10H2,1-4H3/t16-,19+,23+/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4CO[C@@]5([C@@H]4C3=O)C=C(C(=CC5=O)OC)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients