[(1S,3S,6S,11S,12S,15S,16R)-15-acetyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] acetate
PubChem CID: 16112793
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3S,6S,11S,12S,15S,16R)-15-acetyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C26H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEJMDPMXZVPATB-ZPCGSGGZSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.937 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.74 |
| Compound Name | [(1S,3S,6S,11S,12S,15S,16R)-15-acetyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 398.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.590839400000001 |
| Inchi | InChI=1S/C26H38O3/c1-16(27)18-9-11-24(6)20-8-7-19-22(3,4)21(29-17(2)28)10-12-25(19)15-26(20,25)14-13-23(18,24)5/h7,18,20-21H,8-15H2,1-6H3/t18-,20+,21+,23-,24+,25-,26+/m1/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC=C5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients