(E)-4-[(1S,3R,4S,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one
PubChem CID: 122187150
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3608833 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (E)-4-[(1S,3R,4S,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C24H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEZDWFCNONZRCV-LKCNFKDSSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.037 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.579 |
| Compound Name | (E)-4-[(1S,3R,4S,6S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.5157410000000016 |
| Inchi | InChI=1S/C24H38O13/c1-11(26)5-6-24-21(2,3)17(30)12(36-24)7-22(24,4)37-19-16(29)15(28)14(27)13(35-19)8-33-20-18(31)23(32,9-25)10-34-20/h5-6,12-20,25,27-32H,7-10H2,1-4H3/b6-5+/t12-,13+,14+,15-,16+,17-,18-,19-,20+,22-,23+,24-/m0/s1 |
| Smiles | CC(=O)/C=C/[C@]12[C@@](C[C@H](O1)[C@@H](C2(C)C)O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients