(1S,2S,3R,4R,7S,8S,10S,12R,14S,15R,17R,19S,20R)-3,4,8,20-tetrahydroxy-15-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-5-one
PubChem CID: 155518442
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| Compound Synonyms | CHEMBL4446867 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2S,3R,4R,7S,8S,10S,12R,14S,15R,17R,19S,20R)-3,4,8,20-tetrahydroxy-15-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C26H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFKKHGXSNPWCOS-YCMIYZROSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -3.77 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.574 |
| Compound Name | (1S,2S,3R,4R,7S,8S,10S,12R,14S,15R,17R,19S,20R)-3,4,8,20-tetrahydroxy-15-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.317791400000002 |
| Inchi | InChI=1S/C26H34O11/c1-21-9-12-17(22(2)14(34-12)8-13(27)24(4)25(22,32)18(28)20(30)37-24)23(3,31)26(21)15(36-26)7-11(21)10-6-16(33-5)35-19(10)29/h6,11-18,27-28,31-32H,7-9H2,1-5H3/t11-,12+,13-,14-,15+,16-,17+,18-,21-,22+,23+,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H]([C@]4([C@@H](O3)C[C@@H]([C@]5([C@@]4([C@H](C(=O)O5)O)O)C)O)C)[C@@]([C@@]16[C@H](O6)C[C@H]2C7=C[C@H](OC7=O)OC)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients