bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (1S,2S,3S,4R)-2-[(E)-5-[[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]oxy]-3-methyl-5-oxopent-3-enyl]-4-(4-hydroxy-3-methoxyphenyl)-1-methylcyclobutane-1,3-dicarboxylate
PubChem CID: 11564187
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| 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,2S,3S,4R)-2-[(E)-5-[[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]oxy]-3-methyl-5-oxopent-3-enyl]-4-(4-hydroxy-3-methoxyphenyl)-1-methylcyclobutane-1,3-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C53H81N3O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKEOSIWTLAAPOY-GHEYSOFQSA-N |
| Fcsp3 | 0.7924528301886793 |
| Logs | -4.584 |
| Rotatable Bond Count | 14.0 |
| Logd | 6.065 |
| 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,2S,3S,4R)-2-[(E)-5-[[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]oxy]-3-methyl-5-oxopent-3-enyl]-4-(4-hydroxy-3-methoxyphenyl)-1-methylcyclobutane-1,3-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 887.602 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 887.602 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 888.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.666487799999999 |
| Inchi | InChI=1S/C53H81N3O8/c1-28(17-48(58)62-44-19-36-29(2)22-54(9)25-39(36)32(44)5)13-15-42-49(51(59)63-45-20-37-30(3)23-55(10)26-40(37)33(45)6)50(35-14-16-43(57)47(18-35)61-12)53(42,8)52(60)64-46-21-38-31(4)24-56(11)27-41(38)34(46)7/h14,16-18,29-34,36-42,44-46,49-50,57H,13,15,19-27H2,1-12H3/b28-17+/t29-,30-,31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,44+,45+,46+,49-,50-,53-/m0/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@H]3[C@@H]([C@@H]([C@@]3(C)C(=O)O[C@@H]4C[C@H]5[C@H](CN(C[C@H]5[C@@H]4C)C)C)C6=CC(=C(C=C6)O)OC)C(=O)O[C@@H]7C[C@H]8[C@H](CN(C[C@H]8[C@@H]7C)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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