2-[(2R,4aS,6R,8R,8aR)-6-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyloxy]-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 127031668
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| Compound Synonyms | CHEMBL3780742 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(2R,4aS,6R,8R,8aR)-6-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyloxy]-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIJCHTPCILOMMJ-QKMGCVLESA-N |
| Fcsp3 | 0.7 |
| Logs | -3.906 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.6 |
| Compound Name | 2-[(2R,4aS,6R,8R,8aR)-6-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyloxy]-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.792792000000002 |
| Inchi | InChI=1S/C30H42O6/c1-16-7-8-20(11-24-19(4)25(31)13-23(16)24)18(3)28(34)36-22-14-29(5)10-9-21(17(2)27(32)33)12-26(29)30(6,35)15-22/h16,20-23,26,35H,2-3,7-15H2,1,4-6H3,(H,32,33)/t16-,20+,21+,22+,23-,26+,29-,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@@]4(CC[C@H](C[C@H]4[C@](C3)(C)O)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