(12S,17S)-17-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: 5317954
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | XGXBIRLBBHSIBS-ZILYSUMJSA-N |
| Fcsp3 | 0.5789473684210527 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | (12S,17S)-17-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 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,17S)-17-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -0.729280391304348 |
| Inchi | InChI=1S/C19H20O4/c1-8-5-11(20)6-10-3-4-19-9(2)16(21)17(23-18(19)22)13-7-12(8)14(10)15(13)19/h5-6,9,13,15-17,21H,3-4,7H2,1-2H3/t9?,13-,15?,16-,17?,19?/m0/s1 |
| Smiles | CC1[C@@H](C2[C@H]3CC4=C5C3C1(CCC5=CC(=O)C=C4C)C(=O)O2)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H20O4 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients