(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
PubChem CID: 11851283
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| Compound Synonyms | CHEMBL518298 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C24H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLRBQHKOZYBRDR-MEKIYTOJSA-N |
| Fcsp3 | 0.375 |
| Logs | -5.405 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.598 |
| Compound Name | (1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.99669 |
| Inchi | InChI=1S/C24H24O6/c1-12(2)18-10-15-17(29-18)7-6-14-22(15)30-21-8-5-13-9-19(27-3)20(28-4)11-16(13)24(21,26)23(14)25/h6-7,9,11,18,21,26H,1,5,8,10H2,2-4H3/t18-,21-,24-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4CCC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients