Barbatellarines B
PubChem CID: 46225292
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| Compound Synonyms | Barbatellarines B, ((1R,2S,3R,4S,4aS,8aR)-4-((1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl) pyridine-3-carboxylate, [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate, CHEMBL595527 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C35H39NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCLQCMZKRLWBGH-MJBSQTHJSA-N |
| Fcsp3 | 0.4571428571428571 |
| Logs | -3.751 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.779 |
| Compound Name | Barbatellarines B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 617.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 617.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 617.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8752423333333335 |
| Inchi | InChI=1S/C35H39NO9/c1-21-11-9-15-26-33(21,3)29(44-32(40)25-14-10-16-36-19-25)30(45-31(39)24-12-7-6-8-13-24)35(5,41)34(26,4)27(43-22(2)37)17-23-18-28(38)42-20-23/h6-8,10-14,16,18-19,26-27,29-30,41H,9,15,17,20H2,1-5H3/t26-,27-,29-,30-,33-,34-,35-/m0/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=CC(=O)OC3)OC(=O)C)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all