[(1S,2S,3R,4R,7S,8R,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,20-trihydroxy-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: 155541468
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| Compound Synonyms | CHEMBL4518642 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| 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)-15-(furan-3-yl)-3,4,20-trihydroxy-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 | 0.3 |
| Molecular Formula | C27H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMGHPBCOHSHEEA-KFSSZHMXSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.92 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.782 |
| Compound Name | [(1S,2S,3R,4R,7S,8R,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,20-trihydroxy-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 | 518.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1775658000000018 |
| Inchi | InChI=1S/C27H34O10/c1-12(28)34-17-9-16-23(3,26(32)20(29)21(30)37-25(17,26)5)19-15(35-16)10-22(2)14(13-6-7-33-11-13)8-18-27(22,36-18)24(19,4)31/h6-7,11,14-20,29,31-32H,8-10H2,1-5H3/t14-,15+,16-,17+,18+,19+,20-,22-,23+,24+,25-,26-,27+/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]7O)C)O)C |
| 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