2-[(2R,4aR,5R,6R,8aS)-6-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyloxy]-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID: 127031667
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3781967 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(2R,4aR,5R,6R,8aS)-6-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyloxy]-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NVOMNCYXYIHZAG-APRNPKFSSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -3.64 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.573 |
| Compound Name | 2-[(2R,4aR,5R,6R,8aS)-6-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyloxy]-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.427492800000002 |
| Inchi | InChI=1S/C30H40O6/c1-15-7-8-20(12-23-19(5)25(31)14-22(15)23)18(4)29(35)36-26-11-16(2)24-13-21(17(3)28(33)34)9-10-30(24,6)27(26)32/h11,15,20-22,24,26-27,32H,3-4,7-10,12-14H2,1-2,5-6H3,(H,33,34)/t15-,20+,21+,22-,24-,26+,27-,30+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O[C@@H]3C=C([C@@H]4C[C@@H](CC[C@]4([C@H]3O)C)C(=C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients