methyl (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-methylpentanoate
PubChem CID: 163006437
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (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-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWDQSLLBRGADIX-NFGIMHRHSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -5.489 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.514 |
| Compound Name | methyl (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-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.107582542857145 |
| Inchi | InChI=1S/C29H38O6/c1-19(15-25(30)33-4)13-14-28(2)21(18-34-26(31)16-20-9-6-5-7-10-20)17-24-29(3)22(27(32)35-24)11-8-12-23(28)29/h5-7,9-11,19,21,23-24H,8,12-18H2,1-4H3/t19-,21+,23-,24+,28+,29+/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)OC |
| 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