[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-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: 132526813
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4083858, BDBM50567569 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-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 | 5.5 |
| Molecular Formula | C37H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYUYERDNJUMWKE-ITECEVMJSA-N |
| Fcsp3 | 0.4864864864864865 |
| Logs | -4.44 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.195 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-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 | 662.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 662.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.734638400000002 |
| Inchi | InChI=1S/C37H42O11/c1-21-20-27(46-28(41)19-18-25-14-10-8-11-15-25)31(44-23(3)39)36(7)33(47-34(42)26-16-12-9-13-17-26)30(43-22(2)38)29-32(45-24(4)40)37(21,36)48-35(29,5)6/h8-19,21,27,29-33H,20H2,1-7H3/b19-18+/t21-,27+,29-,30-,31+,32-,33-,36+,37-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)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 Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients