1-O-ethyl 3-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate
PubChem CID: 11261286
Connections displayed (default: 10).
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| Topological Polar Surface Area | 167.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-O-ethyl 3-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C27H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBHHUJMFEZNDBL-ZJQFWPFFSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -4.338 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.087 |
| Compound Name | 1-O-ethyl 3-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1778455435897457 |
| Inchi | InChI=1S/C27H28O12/c1-3-35-21(28)11-22(29)37-13-20-24(31)25(32)26(33)27(39-20)38-16-8-9-17-19(10-16)36-12-18(23(17)30)14-4-6-15(34-2)7-5-14/h4-10,12,20,24-27,31-33H,3,11,13H2,1-2H3/t20-,24-,25+,26-,27-/m1/s1 |
| Smiles | CCOC(=O)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients