bis[(4R,4aR,6R,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID: 163008291
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | bis[(4R,4aR,6R,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C42H58N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQKTZIKAARDZIA-UTRDREJESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.062 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.477 |
| Compound Name | bis[(4R,4aR,6R,7R,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 718.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.01024763076923 |
| Inchi | InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23+,24+,27+,28+,29+,30+,33+,34+,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)C3C(C(C3C4=CC(=C(C=C4)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