[(2S)-2-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-hydroxy-3-methylbutyl] hexadecanoate
PubChem CID: 10053067
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| Topological Polar Surface Area | 74.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| 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] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C34H55NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAXMUUPQRQFKJI-VEEOACQBSA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -3.593 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.209 |
| Compound Name | [(2S)-2-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-hydroxy-3-methylbutyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 541.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 541.413 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 541.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.170634630769232 |
| Inchi | InChI=1S/C34H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(36)38-25-29(33(2,3)37)28-24-35-30-21-20-26(22-27(28)30)23-31-34(4,5)39-31/h20-22,24,29,31,35,37H,6-19,23,25H2,1-5H3/t29-,31+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=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 | 0.0 |
- 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