CID 16102114
PubChem CID: 16102114
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| Compound Synonyms | Przewalskin B, CHEBI:66785, Q27135416, (1R,10R,13R)-13-hydroxy-5,5-dimethyl-15-propan-2-yl-11-oxatetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,10R,13R)-13-hydroxy-5,5-dimethyl-15-propan-2-yl-11-oxatetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XENNDAKNPKZKFC-VWZLZXLISA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 1.0 |
| Compound Name | CID 16102114 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.926828800000001 |
| Inchi | InChI=1S/C20H26O4/c1-11(2)13-10-19-9-7-14-12(6-5-8-18(14,3)4)16(19)24-17(22)20(19,23)15(13)21/h6,10-11,14,16,23H,5,7-9H2,1-4H3/t14?,16-,19-,20-/m1/s1 |
| Smiles | CC(C)C1=C[C@]23CCC4C(=CCCC4(C)C)[C@H]2OC(=O)[C@@]3(C1=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients