15-Acetoxyorbiculin G
PubChem CID: 24898039
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| Compound Synonyms | 15-Acetoxyorbiculin G, CHEBI:65364, (3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-5a-[(acetyloxy)methyl]-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,7,10-triyl tribenzoate, [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate, ((1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-4-yl) benzoate, (3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-5a-((acetyloxy)methyl)-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,7,10-triyl tribenzoate, CHEMBL450650, Q27133806, 1033546-77-8 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C40H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOWBCRNBOMRTPW-NPIRVHPYSA-N |
| Fcsp3 | 0.425 |
| Logs | -4.425 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.834 |
| Compound Name | 15-Acetoxyorbiculin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 698.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.585619470588236 |
| Inchi | InChI=1S/C40H42O11/c1-24-21-31(48-35(43)27-15-9-6-10-16-27)34(47-26(3)42)39(23-46-25(2)41)32(49-36(44)28-17-11-7-12-18-28)22-30-33(40(24,39)51-38(30,4)5)50-37(45)29-19-13-8-14-20-29/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Conrauana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients