(1S,2S,3R,4R,7R,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,13,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosane-5,8-dione
PubChem CID: 155516010
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| Compound Synonyms | CHEMBL4442748 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,3R,4R,7R,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,13,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosane-5,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C25H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMQBBQBLEKPHLY-CJXASKDKSA-N |
| Fcsp3 | 0.76 |
| Logs | -3.951 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.26 |
| Compound Name | (1S,2S,3R,4R,7R,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,13,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icosane-5,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1711452857142874 |
| Inchi | InChI=1S/C25H30O10/c1-20-11(10-5-6-32-9-10)7-14-25(20,34-14)22(3,30)16-15(17(20)27)33-13-8-12(26)23(4)24(31,21(13,16)2)18(28)19(29)35-23/h5-6,9,11,13-18,27-28,30-31H,7-8H2,1-4H3/t11-,13-,14+,15-,16+,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 |
| Smiles | C[C@]12[C@@H](C[C@@H]3[C@]1(O3)[C@]([C@@H]4[C@@H]([C@@H]2O)O[C@@H]5[C@]4([C@]6([C@H](C(=O)O[C@]6(C(=O)C5)C)O)O)C)(C)O)C7=COC=C7 |
| 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