methyl (3R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID: 163022788
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | SIICCOSLUNHIQW-JDNANXKCSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | methyl (3R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.266 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.825299200000001 |
| Inchi | InChI=1S/C21H36O3/c1-14(12-19(23)24-6)8-9-16-15(2)17(22)13-18-20(3,4)10-7-11-21(16,18)5/h14,16-18,22H,2,7-13H2,1,3-6H3/t14-,16+,17-,18+,21-/m1/s1 |
| Smiles | C[C@H](CC[C@H]1C(=C)[C@@H](C[C@@H]2[C@@]1(CCCC2(C)C)C)O)CC(=O)OC |
| Xlogp | 5.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H36O3 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Hypochondriacus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Croton Laccifer (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Diphasiastrum Thyoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Myrsinites (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Helicteres Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hippeastrum Papilio (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Limnocharis Flava (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Millettia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sedum Litoreum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Senecio Viscosus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Teucrium Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Thermopsis Dolichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Vicia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Wyethia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Zanthoxylum Fraxineum (Plant) Rel Props:Source_db:cmaup_ingredients