[(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
PubChem CID: 122177462
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| Compound Synonyms | CHEMBL3577091 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;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]-3-hydroxy-3,4,8,8a-tetramethyl-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C34H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIVHOLSVTMAFAY-SCFJVILKSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.763 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.299 |
| Compound Name | [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.258 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 618.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.213567933333334 |
| Inchi | InChI=1S/C34H38N2O9/c1-20-9-6-12-25-32(20,3)28(44-30(39)23-10-7-13-35-17-23)29(45-31(40)24-11-8-14-36-18-24)34(5,41)33(25,4)26(43-21(2)37)15-22-16-27(38)42-19-22/h7-11,13-14,16-18,25-26,28-29,41H,6,12,15,19H2,1-5H3/t25-,26-,28-,29-,32-,33-,34-/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=CN=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