(1R,2R,7R,16R,18S)-11-hydroxy-6,6,7,20,20-pentamethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
PubChem CID: 162896428
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,7R,16R,18S)-11-hydroxy-6,6,7,20,20-pentamethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXVDCJDARNKNDE-PYQJDXARSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.314 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.909 |
| Compound Name | (1R,2R,7R,16R,18S)-11-hydroxy-6,6,7,20,20-pentamethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.963347835294121 |
| Inchi | InChI=1S/C28H32O6/c1-13(2)8-9-27-24(31)15-10-16-22(30)20-17(29)12-18-21(25(4,5)14(3)32-18)23(20)33-28(16,27)19(11-15)26(6,7)34-27/h8,10,12,14-15,19,29H,9,11H2,1-7H3/t14-,15+,19-,27-,28+/m1/s1 |
| Smiles | C[C@@H]1C(C2=C(O1)C=C(C3=C2O[C@]45[C@@H]6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)CC=C(C)C)O)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients