1alpha,Acetoxy-2 alpha,6beta,9beta,15-tetrabenzoyloxy-beta-dihydroagarofuran
PubChem CID: 11578600
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Fokienagarofuran D, CHEMBL487597, 1alpha,acetoxy-2 alpha,6beta,9beta,15-tetrabenzoyloxy-beta-dihydroagarofuran, InChI=1/C45H44O11/c1-28-25-35(53-40(48)31-19-11-6-12-20-31)38(52-29(2)46)44(27-51-39(47)30-17-9-5-10-18-30)36(54-41(49)32-21-13-7-14-22-32)26-34-37(45(28,44)56-43(34,3)4)55-42(50)33-23-15-8-16-24-33/h5-24,28,34-38H,25-27H2,1-4H3/t28?,34?,35?,36?,37?,38?, |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C45H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZZSDKFRUYZLHU-DQSPPWPVSA-N |
| Fcsp3 | 0.3555555555555555 |
| Logs | -4.254 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.661 |
| Compound Name | 1alpha,Acetoxy-2 alpha,6beta,9beta,15-tetrabenzoyloxy-beta-dihydroagarofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 760.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.006226057142857 |
| Inchi | InChI=1S/C45H44O11/c1-28-25-35(53-40(48)31-19-11-6-12-20-31)38(52-29(2)46)44(27-51-39(47)30-17-9-5-10-18-30)36(54-41(49)32-21-13-7-14-22-32)26-34-37(45(28,44)56-43(34,3)4)55-42(50)33-23-15-8-16-24-33/h5-24,28,34-38H,25-27H2,1-4H3/t28-,34-,35+,36+,37-,38+,44-,45-/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)C6=CC=CC=C6)OC(=O)C)OC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| 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