rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide
PubChem CID: 56656555
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| Compound Synonyms | rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide, CHEBI:68871, Q27137227, (+)-(4S*,5E,7S*,10R*,13R*)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | LOIIZBXZZSSECJ-CLUKBVHOSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,5E,7S,10R,13R)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.049321 |
| Inchi | InChI=1S/C20H30O5/c1-13(2)20(24)8-5-15-12-16(25-18(15)22)11-14(3)17(21)6-7-19(4,23)9-10-20/h9-10,12-13,16-17,21,23-24H,3,5-8,11H2,1-2,4H3/b10-9+/t16-,17-,19+,20-/m1/s1 |
| Smiles | CC(C)[C@]\1(CCC2=C[C@@H](CC(=C)[C@@H](CC[C@](/C=C1)(C)O)O)OC2=O)O |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H30O5 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients