(1S,2R,3R,4R,7S,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,10,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one
PubChem CID: 132565210
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4579680 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4R,7S,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,10,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C25H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIULVFIMRGRTIB-UOOZBLIFSA-N |
| Fcsp3 | 0.72 |
| Logs | -3.631 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.733 |
| Compound Name | (1S,2R,3R,4R,7S,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,10,20-tetrahydroxy-2,7,14,20-tetramethyl-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.616860729411766 |
| Inchi | InChI=1S/C25H30O9/c1-19-10-14-16(22(4,28)25(19)15(33-25)9-13(19)12-5-8-31-11-12)21(3)23(29,32-14)7-6-20(2)24(21,30)17(26)18(27)34-20/h5-8,11,13-17,26,28-30H,9-10H2,1-4H3/t13-,14+,15+,16+,17-,19-,20-,21-,22+,23-,24+,25+/m0/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H]([C@]4([C@@](O3)(C=C[C@]5([C@@]4([C@H](C(=O)O5)O)O)C)O)C)[C@@]([C@@]16[C@H](O6)C[C@H]2C7=COC=C7)(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