[(2S)-2-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-hydroxy-3-methylbutyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID: 162883088
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S)-2-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-hydroxy-3-methylbutyl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C36H55NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTQKOIIVKYUAIJ-KUSDYDCVSA-N |
| Fcsp3 | 0.6388888888888888 |
| Logs | -2.051 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.035 |
| Compound Name | [(2S)-2-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-hydroxy-3-methylbutyl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 565.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 565.413 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 565.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.977340824390244 |
| Inchi | InChI=1S/C36H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(38)40-27-31(35(2,3)39)30-26-37-32-23-22-28(24-29(30)32)25-33-36(4,5)41-33/h10-11,13-14,22-24,26,31,33,37,39H,6-9,12,15-21,25,27H2,1-5H3/b11-10-,14-13-/t31-,33+/m1/s1 |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](C1=CNC2=C1C=C(C=C2)C[C@H]3C(O3)(C)C)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients