(1S,2R,3R,4R,7S,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,20-trihydroxy-10-methoxy-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: 155558170
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| Compound Synonyms | CHEMBL4560926 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| 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)-3,4,20-trihydroxy-10-methoxy-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 | 0.2 |
| Molecular Formula | C26H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPVSHSAFFCWEME-JESPOXTISA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.199 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.226 |
| Compound Name | (1S,2R,3R,4R,7S,10S,12R,14S,15S,17R,19S,20R)-15-(furan-3-yl)-3,4,20-trihydroxy-10-methoxy-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 | 488.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9686188857142874 |
| Inchi | InChI=1S/C26H32O9/c1-20-11-15-17(23(4,29)26(20)16(34-26)10-14(20)13-6-9-32-12-13)22(3)24(31-5,33-15)8-7-21(2)25(22,30)18(27)19(28)35-21/h6-9,12,14-18,27,29-30H,10-11H2,1-5H3/t14-,15+,16+,17+,18-,20-,21-,22-,23+,24-,25+,26+/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)OC)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