butyl (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID: 5323572
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | butyl (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C26H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSUHKBNUFZSKRR-BXXVLEOKSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -4.48 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.062 |
| Compound Name | butyl (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 532.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.037166547368423 |
| Inchi | InChI=1S/C26H28O12/c1-3-4-9-35-25(33)24-20(31)19(30)21(32)26(38-24)37-22-16(29)10-14(27)18-15(28)11-17(36-23(18)22)12-5-7-13(34-2)8-6-12/h5-8,10-11,19-21,24,26-27,29-32H,3-4,9H2,1-2H3/t19-,20-,21+,24-,26+/m0/s1 |
| Smiles | CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helicteres Isora (Plant) Rel Props:Source_db:cmaup_ingredients