[(1S,2R,4S,5S,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 122187811
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| Compound Synonyms | CHEMBL3609769 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5S,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C35H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLADIPPXZAQMOB-KDVZEOQNSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.989 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.723 |
| Compound Name | [(1S,2R,4S,5S,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.775633381818183 |
| Inchi | InChI=1S/C35H40O9/c1-21-19-27(42-29(38)18-17-24-13-9-7-10-14-24)31(41-23(3)37)34(6)28(43-32(39)25-15-11-8-12-16-25)20-26-30(40-22(2)36)35(21,34)44-33(26,4)5/h7-18,21,26-28,30-31H,19-20H2,1-6H3/b18-17+/t21-,26-,27+,28+,30-,31-,34-,35-/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)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients