(10S,11S,12S,15R)-6-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4,6,8-trien-14-one
PubChem CID: 145952356
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| Compound Synonyms | CHEMBL4174930 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (10S,11S,12S,15R)-6-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4,6,8-trien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWZJGBKROLXBPW-PLDLAORYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.227 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.62 |
| Compound Name | (10S,11S,12S,15R)-6-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4,6,8-trien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.773729571428571 |
| Inchi | InChI=1S/C18H20O3/c1-8-5-14-12-7-11-9(2)13(19)6-10-3-4-18(8,17(20)21-14)16(12)15(10)11/h6,8,12,14,16,19H,3-5,7H2,1-2H3/t8-,12-,14+,16+,18?/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]3CC4=C5[C@H]3C1(CCC5=CC(=C4C)O)C(=O)O2 |
| 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