(3R,6R)-3-[[4-[(E,3S)-4-hydroxy-3-methylbut-1-enoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
PubChem CID: 163193764
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,6R)-3-[[4-[(E,3S)-4-hydroxy-3-methylbut-1-enoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H28N2O4S2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNTQEJOLEWMJOL-PVIXBZRRSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.718 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.006 |
| Compound Name | (3R,6R)-3-[[4-[(E,3S)-4-hydroxy-3-methylbut-1-enoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.149 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.149 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.759917028571429 |
| Inchi | InChI=1S/C20H28N2O4S2/c1-14(13-23)10-11-26-16-8-6-15(7-9-16)12-20(28-5)19(25)21(2)18(27-4)17(24)22(20)3/h6-11,14,18,23H,12-13H2,1-5H3/b11-10+/t14-,18+,20+/m0/s1 |
| Smiles | C[C@H](CO)/C=C/OC1=CC=C(C=C1)C[C@]2(C(=O)N([C@@H](C(=O)N2C)SC)C)SC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Source_db:cmaup_ingredients