Rotundin
PubChem CID: 73354911
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| Compound Synonyms | ROTUNDIN, ((1R,2R,4S,6R,8S,9Z,11R)-4-(acetyloxymethyl)-8-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo(9.3.0.04,6)tetradec-9-en-2-yl) (Z)-2-methylbut-2-enoate, [(1R,2R,4S,6R,8S,9Z,11R)-4-(acetyloxymethyl)-8-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate, CHEMBL2380780, BDBM50433429, 82451-45-4 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4S,6R,8S,9Z,11R)-4-(acetyloxymethyl)-8-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UELPQYXGRIZTHA-XSEBJXQCSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.399 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.986 |
| Compound Name | Rotundin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9391396000000007 |
| Inchi | InChI=1S/C22H28O8/c1-6-11(2)20(25)29-17-9-22(10-27-14(5)23)18(30-22)8-15(24)12(3)7-16-19(17)13(4)21(26)28-16/h6-7,15-19,24H,4,8-10H2,1-3,5H3/b11-6-,12-7-/t15-,16+,17+,18+,19-,22-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)COC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tithonia Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients