(9R,10R)-10-hydroperoxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-one
PubChem CID: 44179427
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,10R)-10-hydroperoxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ABISXPCYLBDMKP-QVQLBTGDSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.88 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.411 |
| Compound Name | (9R,10R)-10-hydroperoxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0881024 |
| Inchi | InChI=1S/C23H26O9/c1-11-7-12-8-14(26-3)18(27-4)20(28-5)16(12)17-13(22(24)23(11,2)32-25)9-15-19(21(17)29-6)31-10-30-15/h8-9,11,25H,7,10H2,1-6H3/t11-,23-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(=O)[C@]1(C)OO)OCO4)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients