bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (1R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID: 101938435
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| 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] (1R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C43H60N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXAKXFRIIVUHQU-ZMEVNKDUSA-N |
| Fcsp3 | 0.6744186046511628 |
| Logs | -3.995 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.433 |
| 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] (1R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 748.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.43 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 748.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.105184044444444 |
| Inchi | InChI=1S/C43H60N2O9/c1-21-17-44(5)19-29-23(3)32(15-27(21)29)53-42(48)39-37(25-10-11-31(46)34(12-25)50-7)40(38(39)26-13-35(51-8)41(47)36(14-26)52-9)43(49)54-33-16-28-22(2)18-45(6)20-30(28)24(33)4/h10-14,21-24,27-30,32-33,37-40,46-47H,15-20H2,1-9H3/t21-,22-,23-,24-,27-,28-,29-,30-,32+,33+,37?,38?,39+,40+/m0/s1 |
| Smiles | C[C@H]1CN(C[C@@H]2[C@H]1C[C@H]([C@H]2C)OC(=O)[C@@H]3C([C@H](C3C4=CC(=C(C(=C4)OC)O)OC)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)OC)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