(2R,7S,13R,14R,16S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
PubChem CID: 5320244
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,7S,13R,14R,16S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C26H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBDSLGBFQAGHBE-NYNVDGEASA-N |
| Fcsp3 | 0.7307692307692307 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (2R,7S,13R,14R,16S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.915135129411766 |
| Inchi | InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14?,15?,17-,19?,20+,23?,24-,25+,26+/m0/s1 |
| Smiles | C[C@@]12C(CCC3([C@]14[C@H](O4)C(=O)OC3C5=COC=C5)C)[C@@]67COC(=O)C[C@@H]6OC(C7CC2=O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients