[18-(Furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate
PubChem CID: 5320595
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C30H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSKJPUQWULKKGE-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.767 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.068 |
| Compound Name | [18-(Furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.224246794871796 |
| Inchi | InChI=1S/C30H38O9/c1-15-25(34)38-24(17-9-11-35-13-17)27(5)10-8-18-28(6,29(15,27)7)23(33)21(37-16(2)31)22-26(3,4)39-19-12-20(32)36-14-30(18,19)22/h9,11,13,15,18-19,21-22,24H,8,10,12,14H2,1-7H3 |
| Smiles | CC1C(=O)OC(C2(C1(C3(C(CC2)C45COC(=O)CC4OC(C5C(C3=O)OC(=O)C)(C)C)C)C)C)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients