[(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
PubChem CID: 122177451
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| Compound Synonyms | CHEMBL3577075 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| 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]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C29H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKHBROAKTHLSDB-XMHNGFDVSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -4.283 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.735 |
| Compound Name | [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.613513800000002 |
| Inchi | InChI=1S/C29H36O8/c1-17-10-9-13-21-27(17,3)25(37-26(33)20-11-7-6-8-12-20)24(32)29(5,34)28(21,4)22(36-18(2)30)14-19-15-23(31)35-16-19/h6-8,10-12,15,21-22,24-25,32,34H,9,13-14,16H2,1-5H3/t21-,22-,24-,25-,27-,28-,29-/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)O)OC(=O)C4=CC=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