[(1S,2S,3aR,4R,4aS,5S,7aR,8R,8aR)-4,8-diacetyloxy-3a-hydroxy-2,4a,7a-trimethyl-5-(2-methylprop-2-enyl)-6-oxo-1,2,3,4,5,7,8,8a-octahydro-s-indacen-1-yl] benzoate
PubChem CID: 102034150
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aR,4R,4aS,5S,7aR,8R,8aR)-4,8-diacetyloxy-3a-hydroxy-2,4a,7a-trimethyl-5-(2-methylprop-2-enyl)-6-oxo-1,2,3,4,5,7,8,8a-octahydro-s-indacen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBAHMTIAWQBQFK-OYYCTLBBSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.532 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.307 |
| Compound Name | [(1S,2S,3aR,4R,4aS,5S,7aR,8R,8aR)-4,8-diacetyloxy-3a-hydroxy-2,4a,7a-trimethyl-5-(2-methylprop-2-enyl)-6-oxo-1,2,3,4,5,7,8,8a-octahydro-s-indacen-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.418823305263159 |
| Inchi | InChI=1S/C30H38O8/c1-16(2)13-21-22(33)15-28(6)25(36-18(4)31)23-24(38-26(34)20-11-9-8-10-12-20)17(3)14-30(23,35)27(29(21,28)7)37-19(5)32/h8-12,17,21,23-25,27,35H,1,13-15H2,2-7H3/t17-,21+,23+,24-,25+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(CC(=O)[C@H]([C@@]4([C@H]2OC(=O)C)C)CC(=C)C)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients