[(2S)-3-hydroxy-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] (Z)-octadec-9-enoate
PubChem CID: 163187527
Connections displayed (default: 10).
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| Topological Polar Surface Area | 62.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| 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] (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.3 |
| Molecular Formula | C36H57NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIOWYXSQPYZCCF-BLACGIAASA-N |
| Fcsp3 | 0.6388888888888888 |
| Logs | -2.531 |
| Rotatable Bond Count | 22.0 |
| Logd | 5.642 |
| Compound Name | [(2S)-3-hydroxy-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] (Z)-octadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 551.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 551.434 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 551.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.1139072 |
| Inchi | InChI=1S/C36H57NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-26-30(23-22-29(2)3)24-25-31(32)34/h13-14,22,24-27,33,37,39H,6-12,15-21,23,28H2,1-5H3/b14-13-/t33-/m1/s1 |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C1=CNC2=C1C=CC(=C2)CC=C(C)C)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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