[(1S,4R,6S,8S,9S,10R,11R,13R,14S)-8-hydroxy-5,5,9,13-tetramethyl-3-oxo-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate
PubChem CID: 10738311
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4R,6S,8S,9S,10R,11R,13R,14S)-8-hydroxy-5,5,9,13-tetramethyl-3-oxo-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QAPUXGXVLBHYJQ-PJYVYQJESA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.434 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.655 |
| Compound Name | [(1S,4R,6S,8S,9S,10R,11R,13R,14S)-8-hydroxy-5,5,9,13-tetramethyl-3-oxo-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4408566000000014 |
| Inchi | InChI=1S/C22H32O5/c1-11(23)26-16-7-15(25)21(5)17(19(16,2)3)13(24)9-22-8-12-6-14(18(21)22)27-20(12,4)10-22/h12,14-18,25H,6-10H2,1-5H3/t12-,14-,15+,16+,17-,18+,20-,21-,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H]4C[C@@H]5C[C@@]3(CC(=O)[C@@H]2C1(C)C)C[C@]5(O4)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients