[(3aS,5R,5aS,8S,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-2-oxo-3a,4,5,5a,6,7,8,8a,9,9a-decahydroazuleno[6,7-b]furan-8-yl] acetate
PubChem CID: 162890517
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aS,5R,5aS,8S,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-2-oxo-3a,4,5,5a,6,7,8,8a,9,9a-decahydroazuleno[6,7-b]furan-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C16H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJMKZIGEGUFLFR-ZJWOIPNTSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.736 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.522 |
| Compound Name | [(3aS,5R,5aS,8S,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-2-oxo-3a,4,5,5a,6,7,8,8a,9,9a-decahydroazuleno[6,7-b]furan-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 294.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7110514 |
| Inchi | InChI=1S/C16H22O5/c1-7-6-12-13(8(2)16(19)21-12)15(18)14-10(7)4-5-11(14)20-9(3)17/h7,10-15,18H,2,4-6H2,1,3H3/t7-,10+,11+,12+,13-,14+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]([C@@H]([C@H]3[C@H]1CC[C@@H]3OC(=O)C)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Carolinianus (Plant) Rel Props:Source_db:cmaup_ingredients