2-[(1R,2S,2'S,5S,5'R,6S,9R,9'R,10R,12'S)-2,12'-dihydroxy-2,2',6,8'-tetramethyl-11-oxospiro[12-oxatricyclo[7.3.1.01,5]tridecane-10,10'-tricyclo[7.2.1.01,7]dodec-7-ene]-5'-yl]prop-2-enoic acid
PubChem CID: 127031665
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3781081 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(1R,2S,2'S,5S,5'R,6S,9R,9'R,10R,12'S)-2,12'-dihydroxy-2,2',6,8'-tetramethyl-11-oxospiro[12-oxatricyclo[7.3.1.01,5]tridecane-10,10'-tricyclo[7.2.1.01,7]dodec-7-ene]-5'-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C30H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GJOYJFCBOXUXLL-NLNRYZHRSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.574 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.017 |
| Compound Name | 2-[(1R,2S,2'S,5S,5'R,6S,9R,9'R,10R,12'S)-2,12'-dihydroxy-2,2',6,8'-tetramethyl-11-oxospiro[12-oxatricyclo[7.3.1.01,5]tridecane-10,10'-tricyclo[7.2.1.01,7]dodec-7-ene]-5'-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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.319692000000002 |
| Inchi | InChI=1S/C30H42O6/c1-15-6-9-20-13-30(21(15)10-11-27(30,5)35)36-26(34)29(20)14-28-16(2)7-8-19(17(3)25(32)33)12-22(28)18(4)23(29)24(28)31/h15-16,19-21,23-24,31,35H,3,6-14H2,1-2,4-5H3,(H,32,33)/t15-,16-,19+,20+,21-,23-,24-,27-,28?,29+,30+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2C[C@]3([C@H]1CC[C@]3(C)O)OC(=O)[C@]24CC56[C@H](CC[C@H](CC5=C([C@H]4[C@@H]6O)C)C(=C)C(=O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients