[(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-(2-methylpropanoyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
PubChem CID: 122177460
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3577089 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| 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-(2-methylpropanoyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C32H41NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIKGYJRBMDIBAR-DWRAXSAJSA-N |
| Fcsp3 | 0.59375 |
| Logs | -4.066 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.438 |
| 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-(2-methylpropanoyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 583.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 583.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 583.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.188417885714287 |
| Inchi | InChI=1S/C32H41NO9/c1-18(2)28(36)42-27-26(41-29(37)22-11-9-13-33-16-22)30(5)19(3)10-8-12-23(30)31(6,32(27,7)38)24(40-20(4)34)14-21-15-25(35)39-17-21/h9-11,13,15-16,18,23-24,26-27,38H,8,12,14,17H2,1-7H3/t23-,24-,26-,27-,30-,31-,32-/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)C(C)C)OC(=O)C4=CN=CC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients