5-(1,2-Dihydroxypropan-2-yl)-14-hydroxy-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: 5088771
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(1,2-dihydroxypropan-2-yl)-14-hydroxy-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 |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Is Pains | False |
| Molecular Formula | C19H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCHSSOYHOCFOEO-UHFFFAOYSA-N |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 5-(1,2-Dihydroxypropan-2-yl)-14-hydroxy-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 | 394.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 394.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8112312000000007 |
| Inchi | InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3 |
| Smiles | CC12C3C(C4C5(O4)C(OC(=O)C=C5C3(C6C(C1O)O6)C)C(C)(CO)O)OC2=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Neriifolius (Plant) Rel Props:Source_db:cmaup_ingredients