[(1E,3S,4R,6S,9R,11S)-3-acetyloxy-9-hydroxy-7,11,16,16-tetramethyl-10,14-dioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
PubChem CID: 11597162
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1E,3S,4R,6S,9R,11S)-3-acetyloxy-9-hydroxy-7,11,16,16-tetramethyl-10,14-dioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUMGGKRTITVYNP-VUXGGJRDSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.207 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.239 |
| Compound Name | [(1E,3S,4R,6S,9R,11S)-3-acetyloxy-9-hydroxy-7,11,16,16-tetramethyl-10,14-dioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2908814000000017 |
| Inchi | InChI=1S/C24H30O7/c1-12-18(30-13(2)25)10-16-19(31-14(3)26)9-15-11-24(6,8-7-17(15)27)22(29)21(28)20(12)23(16,4)5/h7-9,16,18-19,21,28H,10-11H2,1-6H3/b15-9+/t16-,18-,19-,21+,24+/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/C(=O)C=C3)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients