[(1S,2R,4S,5R,6R,7S,8S,9R,12R)-4,12-diacetyloxy-8-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 155565917
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4584079 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,8S,9R,12R)-4,12-diacetyloxy-8-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C35H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBRPGFDZPQZNAL-JSBJBPOMSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.332 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.69 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,8S,9R,12R)-4,12-diacetyloxy-8-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.513246278260872 |
| Inchi | InChI=1S/C35H40O11/c1-20-18-25(42-21(2)37)29(44-26(39)17-16-23-12-8-6-9-13-23)34(19-36)31(45-32(41)24-14-10-7-11-15-24)28(40)27-30(43-22(3)38)35(20,34)46-33(27,4)5/h6-17,20,25,27-31,36,40H,18-19H2,1-5H3/b17-16+/t20-,25+,27-,28+,29+,30-,31-,34+,35-/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)O)C(O3)(C)C)OC(=O)C)CO)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients