1-[1,5-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
PubChem CID: 102376949
Connections displayed (default: 10).
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[1,5-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C24H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXPMKWLZBSCHGL-KNWLDSKFSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -2.411 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.055 |
| Compound Name | 1-[1,5-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1648442000000014 |
| Inchi | InChI=1S/C24H30O13/c1-8-5-10-11(26)3-4-13(16(10)19(30)15(8)9(2)25)36-24-22(33)20(31)18(29)14(37-24)7-35-23-21(32)17(28)12(27)6-34-23/h3-5,12,14,17-18,20-24,26-33H,6-7H2,1-2H3/t12-,14-,17+,18-,20+,21-,22-,23+,24-/m1/s1 |
| Smiles | CC1=CC2=C(C=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Nigra (Plant) Rel Props:Source_db:cmaup_ingredients