[(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
PubChem CID: 122177461
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| Compound Synonyms | CHEMBL3577090 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C26H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPLOTRILOONHRJ-GUQPKPMOSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.124 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.884 |
| Compound Name | [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6229030000000018 |
| Inchi | InChI=1S/C26H36O9/c1-14-9-8-10-19-24(14,5)22(34-16(3)28)23(35-17(4)29)26(7,31)25(19,6)20(33-15(2)27)11-18-12-21(30)32-13-18/h9,12,19-20,22-23,31H,8,10-11,13H2,1-7H3/t19-,20-,22-,23-,24-,25-,26-/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)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients