[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID: 122187909
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| Compound Synonyms | CHEMBL3609883 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| 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-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C33H39NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFVPHNOLLBJJSV-NGNPVNGKSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 593.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 593.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 593.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.845884227906978 |
| Inchi | InChI=1S/C33H39NO9/c1-6-26(36)41-27-24-17-33(43-31(24,4)5)20(2)14-15-25(40-21(3)35)32(33,19-39-29(37)23-13-10-16-34-18-23)28(27)42-30(38)22-11-8-7-9-12-22/h7-13,16,18,20,24-25,27-28H,6,14-15,17,19H2,1-5H3/t20-,24+,25+,27+,28-,32+,33+/m1/s1 |
| Smiles | CCC(=O)O[C@H]1[C@@H]2C[C@@]3([C@@H](CC[C@@H]([C@]3([C@@H]1OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)OC(=O)C)C)OC2(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients