[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID: 162985900
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C32H34N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEWJJPMPIRTPPW-SODQHWRNSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.908 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.495 |
| Compound Name | [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.242 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.774118400000001 |
| Inchi | InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/t23-,24+,25-,30-/m0/s1 |
| Smiles | C1CCN(C1)C(=O)[C@H]2C=C[C@H]([C@H]([C@@H]2C(=O)N3CCCC3)C=CC4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Webbiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brickellia Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cochlearia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Coelogyne Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Crocus Corsicus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dichotomanthes Tristaniicarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Dracontium Loretense (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Wangii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Frullania Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Homalium Laurifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Palisota Barteri (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients