Transtaganolide D
PubChem CID: 44559266
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| Compound Synonyms | transtaganolide D, (1R,3S,6R,7S,13R)-6-ethenyl-10-methoxy-2,2,6-trimethyl-9,14-dioxatetracyclo(10.3.1.03,13.07,13)hexadeca-10,12(16)-diene-8,15-dione, (1R,3S,6R,7S,13R)-6-ethenyl-10-methoxy-2,2,6-trimethyl-9,14-dioxatetracyclo[10.3.1.03,13.07,13]hexadeca-10,12(16)-diene-8,15-dione, CHEMBL487395 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,6R,7S,13R)-6-ethenyl-10-methoxy-2,2,6-trimethyl-9,14-dioxatetracyclo[10.3.1.03,13.07,13]hexadeca-10,12(16)-diene-8,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEROHVUUBZUWOZ-RAQRGPQBSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.644 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.355 |
| Compound Name | Transtaganolide D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.985323400000001 |
| Inchi | InChI=1S/C20H24O5/c1-6-19(4)8-7-13-18(2,3)12-9-11-10-14(23-5)24-17(22)15(19)20(11,13)25-16(12)21/h6,9-10,12-13,15H,1,7-8H2,2-5H3/t12-,13-,15-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@@]34[C@H]1C(=O)OC(=CC3=C[C@H](C2(C)C)C(=O)O4)OC)C=C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thapsia Garganica (Plant) Rel Props:Source_db:cmaup_ingredients