[(1R,2S,3R,4S,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-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
PubChem CID: 122186903
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| Compound Synonyms | CHEMBL3608475 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4S,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-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 | 4.2 |
| Molecular Formula | C35H39NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMRCLNAMSQXGTL-QZXBMSDESA-N |
| Fcsp3 | 0.4571428571428571 |
| Logs | -3.692 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.301 |
| Compound Name | [(1R,2S,3R,4S,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-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 Swissadme | 0.0 |
| Exact Mass | 633.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 633.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 633.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.88194627826087 |
| Inchi | InChI=1S/C35H39NO10/c1-20-11-9-15-25-33(20,3)28(45-31(40)23-14-10-16-36-18-23)29(46-30(39)22-12-7-6-8-13-22)35(5,42)34(25,4)26(44-21(2)37)17-24-19-43-32(41)27(24)38/h6-8,10-14,16,18,25-26,28-29,38,42H,9,15,17,19H2,1-5H3/t25?,26-,28-,29-,33-,34-,35-/m0/s1 |
| Smiles | CC1=CCCC2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=C(C(=O)OC3)O)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