1alpha,6beta-Diacetoxy-2alpha,9beta,15-tribenzoyloxy-beta-dihydroagrofuran
PubChem CID: 11571180
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| Compound Synonyms | FOKIENAGAROFURAN A, CHEMBL504778, 1alpha,6beta-diacetoxy-2alpha,9beta,15-tribenzoyloxy-beta-dihydroagrofuran, InChI=1/C40H42O11/c1-24-21-31(49-36(44)28-17-11-7-12-18-28)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(50-37(45)29-19-13-8-14-20-29)22-30-33(47-25(2)41)40(24,39)51-38(30,4)5/h6-20,24,30-34H,21-23H2,1-5H3/t24?,30?,31?,32?,33?,34?,39-,40-/m1/s |
|---|---|
| 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)-5,12-diacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C40H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDGTVMJNLFEYMW-NPIRVHPYSA-N |
| Fcsp3 | 0.425 |
| Logs | -3.826 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.072 |
| Compound Name | 1alpha,6beta-Diacetoxy-2alpha,9beta,15-tribenzoyloxy-beta-dihydroagrofuran |
| 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(49-36(44)28-17-11-7-12-18-28)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(50-37(45)29-19-13-8-14-20-29)22-30-33(47-25(2)41)40(24,39)51-38(30,4)5/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)C)COC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients