[11-Hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-5-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate
PubChem CID: 5320879
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-5-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWNXMEUIPMXUNC-UHFFFAOYSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -2.975 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.269 |
| Compound Name | [11-Hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-5-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.448945000000001 |
| Inchi | InChI=1S/C22H30O7/c1-11-13-5-14(25)18-21(7-13,19(11)27)16(26)6-17-22(18,10-28-12(2)24)15(8-23)20(3,4)9-29-17/h13-15,17-18,23,25H,1,5-10H2,2-4H3 |
| Smiles | CC(=O)OCC12C(CC(=O)C34C1C(CC(C3)C(=C)C4=O)O)OCC(C2CO)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients