[(1S,4aS,5S,6R,6aR,11aR,11bS)-6-acetyloxy-4a,5-dihydroxy-4,4-dimethyl-7-methylidene-2,3,5,6,6a,11,11a,11b-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 163018580
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4aS,5S,6R,6aR,11aR,11bS)-6-acetyloxy-4a,5-dihydroxy-4,4-dimethyl-7-methylidene-2,3,5,6,6a,11,11a,11b-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTWJOBRXLIVHOM-ZCBYAYAKSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.652 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.449 |
| Compound Name | [(1S,4aS,5S,6R,6aR,11aR,11bS)-6-acetyloxy-4a,5-dihydroxy-4,4-dimethyl-7-methylidene-2,3,5,6,6a,11,11a,11b-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5350465333333347 |
| Inchi | InChI=1S/C23H30O7/c1-11-14-7-9-28-17(14)10-15-18(11)20(30-13(3)25)21(26)23(27)19(15)16(29-12(2)24)6-8-22(23,4)5/h7,9,15-16,18-21,26-27H,1,6,8,10H2,2-5H3/t15-,16+,18+,19+,20-,21+,23-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@H]1[C@@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H]([C@@H]2O)OC(=O)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients