[(1S,2S,3aR,4R,4aS,4bS,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxo-2,3,4,4b,5,9,10,10a-octahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
PubChem CID: 134155436
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| Compound Synonyms | CHEMBL3957640 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| 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-3a-hydroxy-2,4a,6,9a-tetramethyl-8-oxo-2,3,4,4b,5,9,10,10a-octahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C33H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROWVCIHWYDJXMX-PKXHKXAHSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.364 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.043 |
| Compound Name | [(1S,2S,3aR,4R,4aS,4bS,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-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 | 596.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.360728413953489 |
| Inchi | InChI=1S/C33H40O10/c1-17-13-23-31(7)29(41-20(4)35)32(39)15-18(2)26(42-28(38)22-11-9-8-10-12-22)25(32)27(40-19(3)34)30(31,6)16-33(23,24(37)14-17)43-21(5)36/h8-12,14,18,23,25-27,29,39H,13,15-16H2,1-7H3/t18-,23-,25+,26-,27+,29+,30-,31+,32+,33-/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)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