[(1R,2R,4R,6S,9R,13S,14S)-2-hydroxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate
PubChem CID: 5459053
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| Compound Synonyms | NSC607642 |
|---|---|
| Topological Polar Surface Area | 93.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4R,6S,9R,13S,14S)-2-hydroxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZQKZJBMQBWMNHT-NEBPCOPASA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.082 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.883 |
| Compound Name | [(1R,2R,4R,6S,9R,13S,14S)-2-hydroxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.313351200000001 |
| Inchi | InChI=1S/C22H30O6/c1-11-13-6-7-15(24)21(5)9-8-17(27-12(2)23)20(3,4)14(21)10-16(25)22(18(11)26)19(13)28-22/h13-14,16-17,19,25H,1,6-10H2,2-5H3/t13-,14+,16+,17-,19-,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@@H](O3)[C@@H](CCC2=O)C(=C)C4=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Shikokiana (Plant) Rel Props:Source_db:cmaup_ingredients