[(3S,3aR,4S,6S,8R,9S,9aS,9bS)-6,9-dihydroxy-8-methoxy-3,6,9-trimethyl-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 101044249
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,3aR,4S,6S,8R,9S,9aS,9bS)-6,9-dihydroxy-8-methoxy-3,6,9-trimethyl-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C18H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNYMTSMTYKPWJG-QWAVHFOZSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -2.368 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.049 |
| Compound Name | [(3S,3aR,4S,6S,8R,9S,9aS,9bS)-6,9-dihydroxy-8-methoxy-3,6,9-trimethyl-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6061738000000005 |
| Inchi | InChI=1S/C18H26O7/c1-8-13-11(24-9(2)19)7-17(3,21)10-6-12(23-5)18(4,22)14(10)15(13)25-16(8)20/h6,8,11-15,21-22H,7H2,1-5H3/t8-,11-,12+,13+,14-,15-,17-,18+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@](C3=C[C@H]([C@@]([C@@H]3[C@H]2OC1=O)(C)O)OC)(C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients