bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID: 15488887
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C40H54N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIWBHTSWIXPGLX-IBRMZUEBSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.677 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.094 |
| Compound Name | bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 658.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.821955999999999 |
| Inchi | InChI=1S/C40H54N2O6/c1-21-17-41(5)19-31-23(3)33(15-29(21)31)47-39(45)37-35(25-7-11-27(43)12-8-25)38(36(37)26-9-13-28(44)14-10-26)40(46)48-34-16-30-22(2)18-42(6)20-32(30)24(34)4/h7-14,21-24,29-38,43-44H,15-20H2,1-6H3/t21-,22-,23-,24-,29-,30-,31-,32-,33+,34+,35?,36?,37?,38?/m0/s1 |
| Smiles | C[C@H]1CN(C[C@@H]2[C@H]1C[C@H]([C@H]2C)OC(=O)C3C(C(C3C4=CC=C(C=C4)O)C(=O)O[C@@H]5C[C@H]6[C@H](CN(C[C@H]6[C@@H]5C)C)C)C7=CC=C(C=C7)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eugenia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Incarvillea Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mucuna Birdwoodiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rohdea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients