4-[2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-3-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
PubChem CID: 11124670
Connections displayed (default: 10).
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| Topological Polar Surface Area | 184.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-3-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C28H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISXGHEKJMRQGFQ-CLASKDJUSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.393 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.418 |
| Compound Name | 4-[2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-3-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 574.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2610438292682944 |
| Inchi | InChI=1S/C28H30O13/c1-13-24(16(30)7-9-35-13)41-27-26(23(33)22(32)19(11-29)39-27)40-20(28(2,3)34)12-37-25-14-4-5-21(31)38-18(14)10-17-15(25)6-8-36-17/h4-10,19-20,22-23,26-27,29,32-34H,11-12H2,1-3H3/t19-,20?,22-,23+,26-,27+/m1/s1 |
| Smiles | CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(COC3=C4C=CC(=O)OC4=CC5=C3C=CO5)C(C)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients