[(1S,4aR,5S,6R,6aR,9S,10aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-9,10a-dimethoxy-4,4,11b-trimethyl-7-methylidene-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 163017372
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aR,5S,6R,6aR,9S,10aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-9,10a-dimethoxy-4,4,11b-trimethyl-7-methylidene-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C28H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHJTTYPIJUXAIY-IGDIPIFLSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.909 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.95 |
| Compound Name | [(1S,4aR,5S,6R,6aR,9S,10aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-9,10a-dimethoxy-4,4,11b-trimethyl-7-methylidene-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.684831600000001 |
| Inchi | InChI=1S/C28H40O10/c1-14-18-12-21(33-8)38-27(18,34-9)13-19-22(14)23(36-16(3)30)24(37-17(4)31)28(32)25(5,6)11-10-20(26(19,28)7)35-15(2)29/h12,19-24,32H,1,10-11,13H2,2-9H3/t19-,20-,21-,22-,23+,24-,26-,27+,28+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C[C@@]4(C(=C[C@H](O4)OC)C(=C)[C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)OC)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