(1R,2R,7R,10R,13R,14R,16S,19R,20S)-19-(furan-2-yl)-9,9,13,20-tetramethyl-4,8,15-trioxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
PubChem CID: 45482319
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,7R,10R,13R,14R,16S,19R,20S)-19-(furan-2-yl)-9,9,13,20-tetramethyl-4,8,15-trioxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C27H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BEAROWPOUPFNRD-HEZIXOHUSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -6.831 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.939 |
| Compound Name | (1R,2R,7R,10R,13R,14R,16S,19R,20S)-19-(furan-2-yl)-9,9,13,20-tetramethyl-4,8,15-trioxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9722087294117667 |
| Inchi | InChI=1S/C27H32O7/c1-23(2)18-11-19(29)25(4)17(26(18)13-32-21(30)12-20(26)33-23)7-8-24(3)14(16-6-5-9-31-16)10-15(28)22-27(24,25)34-22/h5-6,9,14,17-18,20,22H,7-8,10-13H2,1-4H3/t14-,17-,18-,20+,22+,24-,25-,26+,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)C[C@H]2C5=CC=CO5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@H]7OC6(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Junos (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Sudachii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients