[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
PubChem CID: 122177457
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| Compound Synonyms | CHEMBL3577086 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H37NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPFNYCWPGDNYQC-MCOOXYJASA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.008 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.501 |
| Compound Name | [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 523.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 523.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 523.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.2583233052631595 |
| Inchi | InChI=1S/C30H37NO7/c1-18(2)26(33)38-25-24(37-27(34)21-10-8-14-31-16-21)29(5)19(3)9-7-11-22(29)28(4,30(25,6)35)13-12-20-15-23(32)36-17-20/h8-10,12-16,18,22,24-25,35H,7,11,17H2,1-6H3/b13-12+/t22-,24+,25+,28-,29+,30+/m1/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C(C)C)OC(=O)C4=CN=CC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients