[(1S,2R,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID: 122187912
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| Compound Synonyms | CHEMBL3609886 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C34H39NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRCCAKLAMREWNV-VHZYSILVSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 637.252 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 637.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 637.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.484871878260871 |
| Inchi | InChI=1S/C34H39NO11/c1-19-15-26(42-20(2)36)28(44-22(4)38)33(18-41-30(39)24-13-10-14-35-17-24)29(45-31(40)23-11-8-7-9-12-23)27(43-21(3)37)25-16-34(19,33)46-32(25,5)6/h7-14,17,19,25-29H,15-16,18H2,1-6H3/t19-,25+,26+,27+,28+,29-,33+,34+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C5=CN=CC=C5)OC(=O)C)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