[(1S,2R,4S,5S,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 122187810
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| Compound Synonyms | CHEMBL3609768 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| 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-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C37H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUCKRBRETJEQNN-IQBZRUAFSA-N |
| Fcsp3 | 0.4594594594594595 |
| Logs | -5.454 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.687 |
| Compound Name | [(1S,2R,4S,5S,6R,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-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 | 630.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.126894278260871 |
| Inchi | InChI=1S/C37H42O9/c1-23-21-29(44-31(40)19-17-26-13-9-7-10-14-26)34(43-25(3)39)36(6)30(45-32(41)20-18-27-15-11-8-12-16-27)22-28-33(42-24(2)38)37(23,36)46-35(28,4)5/h7-20,23,28-30,33-34H,21-22H2,1-6H3/b19-17+,20-18+/t23-,28-,29+,30+,33-,34-,36-,37-/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)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients