(1S,4S,6R,9S,10R,12R,13S,15R)-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecane-6,13-diol
PubChem CID: 163061274
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,6R,9S,10R,12R,13S,15R)-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecane-6,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCMTWJSNRSTKDV-YCAAHFIDSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.494 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.529 |
| Compound Name | (1S,4S,6R,9S,10R,12R,13S,15R)-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecane-6,13-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2918388 |
| Inchi | InChI=1S/C20H32O2/c1-17(2)14-4-7-19-9-12-10-20(22,11-19)13(12)8-15(19)18(14,3)6-5-16(17)21/h12-16,21-22H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[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 | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carduus Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients