(2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6S)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide
PubChem CID: 5323511
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6S)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C25H40N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWDUIMTWTQIEFM-GXLIRYJSSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.339 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.152 |
| Compound Name | (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6S)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.294 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.040644800000001 |
| Inchi | InChI=1S/C25H40N2O5/c1-17(9-11-19(3)28)13-21(30)26-15-24(5,6)23(32)25(7,8)16-27-22(31)14-18(2)10-12-20(4)29/h9-14,19-20,28-29H,15-16H2,1-8H3,(H,26,30)(H,27,31)/b11-9+,12-10+,17-13+,18-14+/t19-,20+ |
| Smiles | C[C@@H](O)/C=C/C(=C/C(=O)NCC(C(=O)C(CNC(=O)/C=C(/C=C/[C@@H](O)C)\C)(C)C)(C)C)/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients