2-[(1R,1'R,2S,2'S,5S,5'R,6S,9R,9'R,10R)-2-hydroxy-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: 127031382
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| Compound Synonyms | CHEMBL3781902 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(1R,1'R,2S,2'S,5S,5'R,6S,9R,9'R,10R)-2-hydroxy-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 | 5.2 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSELSCFKMFYMOO-UXFDGHKNSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.79 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.302 |
| Compound Name | 2-[(1R,1'R,2S,2'S,5S,5'R,6S,9R,9'R,10R)-2-hydroxy-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 | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.951298200000002 |
| Inchi | InChI=1S/C30H42O5/c1-16-6-9-21-13-30(22(16)10-11-27(30,5)34)35-26(33)29(21)15-28-14-24(29)19(4)23(28)12-20(8-7-17(28)2)18(3)25(31)32/h16-17,20-22,24,34H,3,6-15H2,1-2,4-5H3,(H,31,32)/t16-,17-,20+,21+,22-,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@]24C[C@@]56C[C@@H]4C(=C5C[C@@H](CC[C@@H]6C)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