[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID: 122187910
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| Compound Synonyms | CHEMBL3609884 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C34H41NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHGYCYGZIDYYCV-HAGXCHLJSA-N |
| Fcsp3 | 0.5588235294117647 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 607.278 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 607.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 607.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.287258181818182 |
| Inchi | InChI=1S/C34H41NO9/c1-20(2)29(37)42-27-25-17-34(44-32(25,5)6)21(3)14-15-26(41-22(4)36)33(34,19-40-30(38)24-13-10-16-35-18-24)28(27)43-31(39)23-11-8-7-9-12-23/h7-13,16,18,20-21,25-28H,14-15,17,19H2,1-6H3/t21-,25+,26+,27+,28-,33+,34+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)C(O3)(C)C)COC(=O)C5=CN=CC=C5)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients