3-[[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 162936456
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVDOCINBIYBYHQ-NBBNFIKASA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.526 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.956 |
| Compound Name | 3-[[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.959184400000001 |
| Inchi | InChI=1S/C24H38O6/c1-16-8-10-24(3)18(15-29-21(27)13-20(25)26)6-5-7-19(24)23(16,2)11-9-17-12-22(28-4)30-14-17/h6,16-17,19,22H,5,7-15H2,1-4H3,(H,25,26)/t16-,17-,19-,22-,23+,24+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@@H]3C[C@@H](OC3)OC)CCC=C2COC(=O)CC(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Trimera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Leucolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solidago Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vaccinium Ashei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Xylosma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients