(Z)-3-[(1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-6-(1,3-benzodioxol-5-yl)hex-5-enyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
PubChem CID: 162865168
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-3-[(1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-6-(1,3-benzodioxol-5-yl)hex-5-enyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C38H46N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMGQCNNMUOGPBW-AEMJZORYSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -6.466 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.669 |
| Compound Name | (Z)-3-[(1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-6-(1,3-benzodioxol-5-yl)hex-5-enyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.336 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 626.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.549766278260871 |
| Inchi | InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2/b11-5+,18-15-/t29-,30-,36+,37+/m1/s1 |
| Smiles | C1CCN(CC1)C(=O)/C=C\[C@@H]2[C@H]([C@@H]([C@H]2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCC/C=C/C6=CC7=C(C=C6)OCO7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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