2-Propenoic acid, 3-phenyl-, (3R,5S,5aR,6R,7S,9R,9aS)-6-(acetyloxy)-5a-[(acetyloxy)methyl]-7-(benzoyloxy)octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, (2E)-
PubChem CID: 122187808
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| Compound Synonyms | 1807456-33-2, 2-Propenoic acid, 3-phenyl-, (3R,5S,5aR,6R,7S,9R,9aS)-6-(acetyloxy)-5a-[(acetyloxy)methyl]-7-(benzoyloxy)octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, (2E)-, ((1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-((E)-3-phenylprop-2-enoyl)oxy-11-oxatricyclo(7.2.1.01,6)dodecan-4-yl) benzoate, [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate, 2-Propenoic acid, 3-phenyl-, (3R,5S,5aR,6R,7S,9R,9aS)-6-(acetyloxy)-5a-((acetyloxy)methyl)-7-(benzoyloxy)octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, (2E)-, CHEMBL3609766, DTXSID301098916 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C35H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYXXCCYTIZJOEY-HDYWKXFZSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -5.035 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.748 |
| Compound Name | 2-Propenoic acid, 3-phenyl-, (3R,5S,5aR,6R,7S,9R,9aS)-6-(acetyloxy)-5a-[(acetyloxy)methyl]-7-(benzoyloxy)octahydro-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester, (2E)- |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.552133381818185 |
| Inchi | InChI=1S/C35H40O9/c1-22-18-28(42-32(39)26-14-10-7-11-15-26)31(41-24(3)37)34(21-40-23(2)36)29(19-27-20-35(22,34)44-33(27,4)5)43-30(38)17-16-25-12-8-6-9-13-25/h6-17,22,27-29,31H,18-21H2,1-5H3/b17-16+/t22-,27-,28+,29+,31+,34-,35+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C)OC(=O)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