[(1S,4aR,5S,6R,6aS,7S,9R,10aR,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 76317180
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| Compound Synonyms | CHEMBL3092480 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aR,5S,6R,6aS,7S,9R,10aR,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,9,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C28H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCNCKAZQUVWHJS-HRTWUHSKSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -3.856 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.919 |
| Compound Name | [(1S,4aR,5S,6R,6aS,7S,9R,10aR,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-9,10a-dimethoxy-4,4,7,11b-tetramethyl-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 | 554.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.261024600000002 |
| Inchi | InChI=1S/C28H42O11/c1-14(29)36-19-10-11-24(4,5)28(33)23(38-16(3)31)22(37-15(2)30)21-17(25(19,28)6)13-27(35-9)18(26(21,7)32)12-20(34-8)39-27/h12,17,19-23,32-33H,10-11,13H2,1-9H3/t17-,19-,20+,21-,22+,23-,25-,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@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)OC)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients