[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 101574751
Connections displayed (default: 10).
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| Topological Polar Surface Area | 262.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C29H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STVDBJBIGCSBKU-KMYNSWEWSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -3.576 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.199 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 636.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.160976911111116 |
| Inchi | InChI=1S/C29H32O16/c1-10(31)41-9-18-22(37)23(38)25(40)29(44-18)45-28-24(39)21(36)17(8-30)43-27(28)20-14(34)6-13(33)19-15(35)7-16(42-26(19)20)11-2-4-12(32)5-3-11/h2-7,17-18,21-25,27-30,32-34,36-40H,8-9H2,1H3/t17-,18-,21-,22-,23+,24+,25-,27-,28-,29+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients