bis[(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (2E,6E)-2,6-dimethylocta-2,6-dienedioate
PubChem CID: 15226029
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | bis[(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (2E,6E)-2,6-dimethylocta-2,6-dienedioate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C32H52N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNACZJFGFSJVFX-PKWAQLCLSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.209 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.878 |
| Compound Name | bis[(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (2E,6E)-2,6-dimethylocta-2,6-dienedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.393 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.7202236000000015 |
| Inchi | InChI=1S/C32H52N2O4/c1-19(12-31(35)37-29-13-25-21(3)15-33(7)17-27(25)23(29)5)10-9-11-20(2)32(36)38-30-14-26-22(4)16-34(8)18-28(26)24(30)6/h11-12,21-30H,9-10,13-18H2,1-8H3/b19-12+,20-11+/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1CN(C[C@H]2[C@@H]1C[C@@H]([C@@H]2C)OC(=O)/C=C(\C)/CC/C=C(\C)/C(=O)O[C@H]3C[C@@H]4[C@@H](CN(C[C@@H]4[C@H]3C)C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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