[(1S,2S,3R,4R,7S,8R,10S,12R,14S,15S,17R,19S,20R)-4-acetyloxy-15-(furan-3-yl)-3,20-dihydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-8-yl] acetate
PubChem CID: 155555452
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| Compound Synonyms | CHEMBL4553439 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2S,3R,4R,7S,8R,10S,12R,14S,15S,17R,19S,20R)-4-acetyloxy-15-(furan-3-yl)-3,20-dihydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-8-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C29H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNQLXNUECAXCMM-DANUVVJCSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -3.654 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.957 |
| Compound Name | [(1S,2S,3R,4R,7S,8R,10S,12R,14S,15S,17R,19S,20R)-4-acetyloxy-15-(furan-3-yl)-3,20-dihydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6577952000000016 |
| Inchi | InChI=1S/C29H36O11/c1-13(30)36-19-10-18-25(4,28(34)22(37-14(2)31)23(32)40-27(19,28)6)21-17(38-18)11-24(3)16(15-7-8-35-12-15)9-20-29(24,39-20)26(21,5)33/h7-8,12,16-22,33-34H,9-11H2,1-6H3/t16-,17+,18-,19+,20+,21+,22-,24-,25+,26+,27-,28-,29+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]2[C@]([C@H]3[C@H](O2)C[C@]4([C@@H](C[C@@H]5[C@@]4([C@]3(C)O)O5)C6=COC=C6)C)([C@@]7([C@]1(OC(=O)[C@@H]7OC(=O)C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients