(2R)-2-methyl-4-[7-[(2R,5R)-5-[(1S,4R,5S)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one
PubChem CID: 162998137
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-methyl-4-[7-[(2R,5R)-5-[(1S,4R,5S)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C35H64O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMYIQOSLQPVVAD-WYTNYQDMSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -5.307 |
| Rotatable Bond Count | 26.0 |
| Logd | 5.031 |
| Compound Name | (2R)-2-methyl-4-[7-[(2R,5R)-5-[(1S,4R,5S)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.47 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 580.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.220824200000003 |
| Inchi | InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(36)32(37)24-25-33(38)34-26-23-30(41-34)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34-/m1/s1 |
| Smiles | CCCCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@H]1CC[C@H](O1)CCCCCCCC2=C[C@H](OC2=O)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Plumeria Obtusa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients