(1R,11S,12R,13R,18S)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
PubChem CID: 155530015
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| Compound Synonyms | CHEMBL4463958 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,11S,12R,13R,18S)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRTSZHTXECODOE-BOACDHTHSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.249 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.356 |
| Compound Name | (1R,11S,12R,13R,18S)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6410803913043481 |
| Inchi | InChI=1S/C19H20O4/c1-8-5-11(20)7-10-3-4-19-9(2)6-12(23-18(19)22)15-16(19)14(10)13(8)17(15)21/h5,7,9,12,15-17,21H,3-4,6H2,1-2H3/t9?,12-,15-,16-,17-,19-/m1/s1 |
| Smiles | CC1C[C@@H]2[C@@H]3[C@@H]4[C@]1(CCC5=CC(=O)C=C(C(=C45)[C@H]3O)C)C(=O)O2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients