rel-(-)-(1S,4R,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide
PubChem CID: 56834382
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| Compound Synonyms | rel-(-)-(1S,4R,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide, CHEBI:68865, Q27137221, (4S*,5E,7R*,10E,13R*)-4,7-dihydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | BPBFBKOCADVWMK-IZUAKNLWSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | rel-(-)-(1S,4R,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,5E,7R,10E,13R)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -3.6179272000000005 |
| Inchi | InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19-,20-/m1/s1 |
| Smiles | C/C/1=C\CC[C@@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)O |
| Xlogp | 2.8 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C20H30O4 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients