2-[(1R,2S,3'R,5S,6S,6'S,9R,9'R,10S,12'S)-2,12'-dihydroxy-2,6,6',12'-tetramethyl-11-oxospiro[12-oxatricyclo[7.3.1.01,5]tridecane-10,10'-tricyclo[7.2.1.01,7]dodec-7-ene]-3'-yl]prop-2-enoic acid
PubChem CID: 127031666
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| Compound Synonyms | CHEMBL3781087 |
|---|---|
| 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,3'R,5S,6S,6'S,9R,9'R,10S,12'S)-2,12'-dihydroxy-2,6,6',12'-tetramethyl-11-oxospiro[12-oxatricyclo[7.3.1.01,5]tridecane-10,10'-tricyclo[7.2.1.01,7]dodec-7-ene]-3'-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMWDVNGLTIGTNX-SOJZTASASA-N |
| Fcsp3 | 0.8 |
| Logs | -3.508 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.764 |
| Compound Name | 2-[(1R,2S,3'R,5S,6S,6'S,9R,9'R,10S,12'S)-2,12'-dihydroxy-2,6,6',12'-tetramethyl-11-oxospiro[12-oxatricyclo[7.3.1.01,5]tridecane-10,10'-tricyclo[7.2.1.01,7]dodec-7-ene]-3'-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 | -5.420492000000002 |
| Inchi | InChI=1S/C30H42O6/c1-16-7-9-20-14-30(21(16)10-11-26(30,4)34)36-25(33)29(20)15-28-13-19(18(3)24(31)32)8-6-17(2)22(28)12-23(29)27(28,5)35/h12,16-17,19-21,23,34-35H,3,6-11,13-15H2,1-2,4-5H3,(H,31,32)/t16-,17-,19+,20+,21-,23-,26-,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@@]24CC56C[C@@H](CC[C@@H](C5=C[C@H]4[C@]6(C)O)C)C(=C)C(=O)O |
| 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