(1S,4S,6S,9S,10R,12R,13S,15R)-6,13-dihydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-7-one
PubChem CID: 162990595
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,6S,9S,10R,12R,13S,15R)-6,13-dihydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNBJIQXDEGKJLG-BIDBXFDSSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.031 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.615 |
| Compound Name | (1S,4S,6S,9S,10R,12R,13S,15R)-6,13-dihydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7674334 |
| Inchi | InChI=1S/C20H30O3/c1-17(2)14-4-5-19-7-11-8-20(23,10-19)12(11)6-15(19)18(14,3)9-13(21)16(17)22/h11-12,14-16,22-23H,4-10H2,1-3H3/t11-,12-,14-,15+,16-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC(=O)[C@H](C([C@H]1CC[C@]34[C@H]2C[C@@H]5[C@H](C3)C[C@@]5(C4)O)(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carduus Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients