[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-4,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
PubChem CID: 122187707
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3609596 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-4,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C33H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHEBRZYAUOCPFH-KPNXULIBSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -3.918 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.46 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-4,5-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.161985381818184 |
| Inchi | InChI=1S/C33H38O11/c1-18-16-23(36)26(37)32(17-40-19(2)34)28(43-30(39)22-14-10-7-11-15-22)25(42-29(38)21-12-8-6-9-13-21)24-27(41-20(3)35)33(18,32)44-31(24,4)5/h6-15,18,23-28,36-37H,16-17H2,1-5H3/t18-,23+,24-,25-,26+,27-,28-,32+,33-/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)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)COC(=O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients