(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(1R)-1-hydroxyethyl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
PubChem CID: 10361396
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4746681, NCGC00488499-01 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(1R)-1-hydroxyethyl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C18H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGIYLZDWJPBJKS-CRAPDYCYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.957 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.518 |
| Compound Name | (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(1R)-1-hydroxyethyl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2391700000000003 |
| Inchi | InChI=1S/C18H20O8/c1-5(19)12-18-6(4-7(20)23-12)16(2)10-8(14(18)26-18)25-15(22)17(10,3)11(21)9-13(16)24-9/h4-5,8-14,19,21H,1-3H3/t5-,8+,9-,10-,11+,12-,13-,14-,16-,17-,18-/m1/s1 |
| Smiles | C[C@H]([C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@@H]6[C@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients