(1S,4S,5S,10R)-Zedoarondiol
PubChem CID: 44225282
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| Compound Synonyms | (1S,4S,5S,10R)-ZEDOARONDIOL, CHEMBL2386513, (3S,3aS,8R,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one, 1026094-09-6 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,8R,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXIKNNOOLCGADE-NZBPQXDJSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.005 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.976 |
| Compound Name | (1S,4S,5S,10R)-Zedoarondiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4125947999999995 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15+/m0/s1 |
| Smiles | CC(=C1C[C@H]2[C@H](CC[C@]2(C)O)[C@](CC1=O)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
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