(10R,11R,12S,15R)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione
PubChem CID: 145959555
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| Compound Synonyms | CHEMBL4164279 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (10R,11R,12S,15R)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYVHBVVLSRNIAJ-OFUJZRSYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.579 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.801 |
| Compound Name | (10R,11R,12S,15R)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8239137818181814 |
| Inchi | InChI=1S/C18H18O4/c1-8-3-4-10-13(19)7-17-9(2)5-14(22-16(17)20)12-6-11(8)15(10)18(12,17)21/h3-4,9,12,14,21H,5-7H2,1-2H3/t9-,12-,14+,17?,18-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]3CC4=C(C=CC5=C4[C@]3(C1(CC5=O)C(=O)O2)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients