[(1S,3aR,4S,5R,5aS,6S,10aS,10bS)-4-acetyloxy-1,3a,6-trihydroxy-6,10b-dimethyl-3-propan-2-ylidene-2,4,5,5a,10,10a-hexahydro-1H-indeno[5,4-f][1]benzofuran-5-yl] acetate
PubChem CID: 21591275
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3aR,4S,5R,5aS,6S,10aS,10bS)-4-acetyloxy-1,3a,6-trihydroxy-6,10b-dimethyl-3-propan-2-ylidene-2,4,5,5a,10,10a-hexahydro-1H-indeno[5,4-f][1]benzofuran-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXORLAASMMVJPZ-HXUHSEGLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.584 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.914 |
| Compound Name | [(1S,3aR,4S,5R,5aS,6S,10aS,10bS)-4-acetyloxy-1,3a,6-trihydroxy-6,10b-dimethyl-3-propan-2-ylidene-2,4,5,5a,10,10a-hexahydro-1H-indeno[5,4-f][1]benzofuran-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.077199400000001 |
| Inchi | InChI=1S/C24H32O8/c1-11(2)15-10-18(27)22(5)16-9-17-14(7-8-30-17)23(6,28)19(16)20(31-12(3)25)21(24(15,22)29)32-13(4)26/h7-8,16,18-21,27-29H,9-10H2,1-6H3/t16-,18-,19-,20+,21-,22-,23+,24-/m0/s1 |
| Smiles | CC(=C1C[C@@H]([C@]2([C@]1([C@H]([C@@H]([C@@H]3[C@@H]2CC4=C([C@@]3(C)O)C=CO4)OC(=O)C)OC(=O)C)O)C)O)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