[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate
PubChem CID: 101266434
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4796593 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C39H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWIXOXPDUYMPIX-FLYHWNHGSA-N |
| Fcsp3 | 0.5897435897435898 |
| Logs | -4.859 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.309 |
| Compound Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 692.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.281472400000001 |
| Inchi | InChI=1S/C39H48O11/c1-21-26(25-14-15-46-19-25)16-27(44-7)32(21)39(6)28(17-31(42)45-8)38(5)30(49-23(3)41)18-29(48-22(2)40)37(4)20-47-33(34(37)38)35(39)50-36(43)24-12-10-9-11-13-24/h9-15,19,26-30,33-35H,16-18,20H2,1-8H3/t26-,27+,28-,29-,30+,33-,34+,35-,37-,38+,39-/m1/s1 |
| Smiles | CC1=C([C@H](C[C@H]1C2=COC=C2)OC)[C@]3([C@@H]([C@]4([C@H](C[C@H]([C@@]5([C@@H]4[C@H]([C@H]3OC(=O)C6=CC=CC=C6)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients