(3R)-5-[(1S,8R,9R,10R,12R)-9,12-dimethyl-3-oxo-10-[(2-phenylacetyl)oxymethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-9-yl]-3-methylpentanoic acid
PubChem CID: 163015393
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R)-5-[(1S,8R,9R,10R,12R)-9,12-dimethyl-3-oxo-10-[(2-phenylacetyl)oxymethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-9-yl]-3-methylpentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C28H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FANQOGXJPSTBOB-PJRLNDEMSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -5.11 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.123 |
| Compound Name | (3R)-5-[(1S,8R,9R,10R,12R)-9,12-dimethyl-3-oxo-10-[(2-phenylacetyl)oxymethyl]-2-oxatricyclo[6.3.1.04,12]dodec-4-en-9-yl]-3-methylpentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.88874623529412 |
| Inchi | InChI=1S/C28H36O6/c1-18(14-24(29)30)12-13-27(2)20(17-33-25(31)15-19-8-5-4-6-9-19)16-23-28(3)21(26(32)34-23)10-7-11-22(27)28/h4-6,8-10,18,20,22-23H,7,11-17H2,1-3H3,(H,29,30)/t18-,20+,22-,23+,27+,28+/m1/s1 |
| Smiles | C[C@H](CC[C@@]1([C@H]2CCC=C3[C@@]2([C@H](C[C@H]1COC(=O)CC4=CC=CC=C4)OC3=O)C)C)CC(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients