bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (1S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID: 15488888
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| 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] (1S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C41H56N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMQHOPANKAOTDB-YPOYFFJTSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -3.555 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.628 |
| 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] (1S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.409 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 688.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.915817199999998 |
| Inchi | InChI=1S/C41H56N2O7/c1-21-17-42(5)19-30-23(3)33(15-28(21)30)49-40(46)38-36(25-8-11-27(44)12-9-25)39(37(38)26-10-13-32(45)35(14-26)48-7)41(47)50-34-16-29-22(2)18-43(6)20-31(29)24(34)4/h8-14,21-24,28-31,33-34,36-39,44-45H,15-20H2,1-7H3/t21-,22-,23-,24-,28-,29-,30-,31-,33+,34+,36?,37?,38-,39-/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)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)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 Rohdea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients