[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-8-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID: 122187908
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| Compound Synonyms | CHEMBL3609881 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-8-hydroxy-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 | 3.6 |
| Is Pains | False |
| Molecular Formula | C30H35NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZILJPGAOXCMJH-IDOIOWBISA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-8-hydroxy-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 | 537.236 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 537.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 537.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.055968107692308 |
| Inchi | InChI=1S/C30H35NO8/c1-18-12-13-23(37-19(2)32)29(17-36-26(34)21-11-8-14-31-16-21)25(38-27(35)20-9-6-5-7-10-20)24(33)22-15-30(18,29)39-28(22,3)4/h5-11,14,16,18,22-25,33H,12-13,15,17H2,1-4H3/t18-,22+,23+,24+,25-,29+,30+/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)O)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