[(1S,2S,3R,4R,7S,8R,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,8,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-13-yl] acetate
PubChem CID: 155512405
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| Compound Synonyms | CHEMBL4437171 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2S,3R,4R,7S,8R,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,8,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-13-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C27H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMAGTPMRDUHYDQ-ACAFSHDJSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.947 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.442 |
| Compound Name | [(1S,2S,3R,4R,7S,8R,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,8,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosan-13-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6567280210526336 |
| Inchi | InChI=1S/C27H34O11/c1-11(28)35-20-17-18(23(3)15(36-17)9-14(29)25(5)26(23,33)19(30)21(31)38-25)24(4,32)27-16(37-27)8-13(22(20,27)2)12-6-7-34-10-12/h6-7,10,13-20,29-30,32-33H,8-9H2,1-5H3/t13-,14+,15-,16+,17-,18+,19-,20-,22+,23+,24+,25-,26-,27+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2[C@H]([C@]3([C@@H](O2)C[C@H]([C@]4([C@@]3([C@H](C(=O)O4)O)O)C)O)C)[C@@]([C@]56[C@@]1([C@@H](C[C@H]5O6)C7=COC=C7)C)(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