[(1S,2S,3aR,4R,4aS,4bS,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-9a-(acetyloxymethyl)-3a-hydroxy-2,4a,6-trimethyl-8-oxo-2,3,4,4b,5,9,10,10a-octahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
PubChem CID: 134154664
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| Compound Synonyms | CHEMBL3958702 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3aR,4R,4aS,4bS,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-9a-(acetyloxymethyl)-3a-hydroxy-2,4a,6-trimethyl-8-oxo-2,3,4,4b,5,9,10,10a-octahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C35H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUZMXZYJBGITHX-MXQABENCSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.218 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.577 |
| Compound Name | [(1S,2S,3aR,4R,4aS,4bS,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-9a-(acetyloxymethyl)-3a-hydroxy-2,4a,6-trimethyl-8-oxo-2,3,4,4b,5,9,10,10a-octahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1105638851063855 |
| Inchi | InChI=1S/C35H42O12/c1-18-13-25-32(7)31(45-22(5)38)34(42)15-19(2)28(46-30(41)24-11-9-8-10-12-24)27(34)29(44-21(4)37)33(32,17-43-20(3)36)16-35(25,26(40)14-18)47-23(6)39/h8-12,14,19,25,27-29,31,42H,13,15-17H2,1-7H3/t19-,25-,27+,28-,29+,31+,32+,33+,34+,35-/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)CC(=CC5=O)C)OC(=O)C)COC(=O)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients