[(2S)-3-hydroxy-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] hexadecanoate
PubChem CID: 163064056
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| Topological Polar Surface Area | 62.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-3-hydroxy-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.2 |
| Molecular Formula | C34H55NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJKJRPLMXNXGSG-WJOKGBTCSA-N |
| Fcsp3 | 0.6764705882352942 |
| Logs | -4.332 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.509 |
| Compound Name | [(2S)-3-hydroxy-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 525.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 525.418 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 525.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.932734757894739 |
| Inchi | InChI=1S/C34H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(36)38-26-31(34(4,5)37)30-25-35-32-24-28(21-20-27(2)3)22-23-29(30)32/h20,22-25,31,35,37H,6-19,21,26H2,1-5H3/t31-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H](C1=CNC2=C1C=CC(=C2)CC=C(C)C)C(C)(C)O |
| Nring | 2.0 |
| 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