[(1R,2S,3R,4S,4aS,8aR)-1-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-2-yl] 2-methylpropanoate
PubChem CID: 122177459
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| Compound Synonyms | CHEMBL3577088 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,4S,4aS,8aR)-1-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-2-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C28H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXZGGRDSOZLEIU-YVSUXUCMSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.302 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.184 |
| Compound Name | [(1R,2S,3R,4S,4aS,8aR)-1-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-2-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.386037800000002 |
| Inchi | InChI=1S/C28H40O9/c1-15(2)25(32)37-24-23(36-18(5)30)26(6)16(3)10-9-11-20(26)27(7,28(24,8)33)21(35-17(4)29)12-19-13-22(31)34-14-19/h10,13,15,20-21,23-24,33H,9,11-12,14H2,1-8H3/t20-,21-,23-,24-,26-,27-,28-/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)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