rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide
PubChem CID: 56834380
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| Compound Synonyms | rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide, CHEBI:68863, Q27137219, (4R*,5E,7R*,10E,13R*)-7-methoxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,5E,7R,10E,13R)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRACFAVCRYEYFL-SPRANPSHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 2.0 |
| Compound Name | rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.673700800000001 |
| Inchi | InChI=1S/C21H32O3/c1-15(2)17-8-9-18-14-19(24-20(18)22)13-16(3)7-6-11-21(4,23-5)12-10-17/h7,10,12,14-15,17,19H,6,8-9,11,13H2,1-5H3/b12-10+,16-7+/t17-,19+,21+/m0/s1 |
| Smiles | C/C/1=C\CC[C@@](/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)(C)OC |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients