1-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID: 10347042
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| Topological Polar Surface Area | 213.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C25H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCGGSVAWTYHZBI-UPTLLMDPSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.214 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.019 |
| Compound Name | 1-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.320298210526317 |
| Inchi | InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25?/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients