(1S,2R,3R,4R,7S,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,10,13,20-pentahydroxy-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: 42639152
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4461832 |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4R,7S,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,10,13,20-pentahydroxy-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 | -1.3 |
| Molecular Formula | C25H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJPBFXRUKXPBFC-MAIWFNNSSA-N |
| Fcsp3 | 0.72 |
| Logs | -3.48 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.178 |
| Compound Name | (1S,2R,3R,4R,7S,10S,12S,13R,14R,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,10,13,20-pentahydroxy-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 | 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 | -2.095545285714287 |
| Inchi | InChI=1S/C25H30O10/c1-19-6-7-23(30)21(3,24(19,31)17(27)18(28)35-19)15-14(34-23)16(26)20(2)12(11-5-8-32-10-11)9-13-25(20,33-13)22(15,4)29/h5-8,10,12-17,26-27,29-31H,9H2,1-4H3/t12-,13+,14-,15+,16-,17-,19-,20+,21-,22+,23-,24+,25+/m0/s1 |
| Smiles | C[C@]12C=C[C@]3([C@@]([C@]1([C@H](C(=O)O2)O)O)([C@H]4[C@H](O3)[C@@H]([C@]5([C@@H](C[C@@H]6[C@@]5([C@]4(C)O)O6)C7=COC=C7)C)O)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