2,3,4,5-tetramethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 5315183
Connections displayed (default: 10).
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| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2,3,4,5-tetramethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C28H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBQNEFOZLNJBRZ-RBLJWTLESA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.946 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.0 |
| Compound Name | 2,3,4,5-tetramethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8306513454545454 |
| Inchi | InChI=1S/C28H34O16/c1-36-12-7-5-6-10-15(30)14-22(43-21(10)12)24(37-2)26(39-4)25(38-3)23(14)44-28-20(35)18(33)17(32)13(42-28)9-41-27-19(34)16(31)11(29)8-40-27/h5-7,11,13,16-20,27-29,31-35H,8-9H2,1-4H3/t11-,13-,16+,17-,18+,19-,20-,27+,28+/m1/s1 |
| Smiles | COC1=CC=CC2=C1OC3=C(C2=O)C(=C(C(=C3OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients