(1R,2R,4S,7R,8S,11R,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
PubChem CID: 163190648
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,7R,8S,11R,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C26H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSLDMVSILHVDSR-OASIGRBWSA-N |
| Fcsp3 | 0.6538461538461539 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,4S,7R,8S,11R,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7138390121212135 |
| Inchi | InChI=1S/C26H30O7/c1-22(2)16-13-17(27)25(5)15(23(16,3)10-9-18(28)32-22)8-11-24(4)19(14-7-6-12-30-14)31-21(29)20-26(24,25)33-20/h6-7,9-10,12,15-16,19-20H,8,11,13H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC=CO6)C)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients