[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 122187699
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| Compound Synonyms | CHEMBL3609584 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Is Pains | False |
| Molecular Formula | C39H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDQJUZXAURKJCF-SOQDQFDMSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 15.0 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.288 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 688.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 688.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.870074000000002 |
| Inchi | InChI=1S/C39H44O11/c1-24-21-31(48-33(43)19-17-28-13-9-7-10-14-28)36(47-27(4)42)38(23-45-25(2)40)32(49-34(44)20-18-29-15-11-8-12-16-29)22-30-35(46-26(3)41)39(24,38)50-37(30,5)6/h7-20,24,30-32,35-36H,21-23H2,1-6H3/b19-17+,20-18+/t24-,30-,31+,32+,35-,36+,38-,39-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients