[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 46228750
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| Compound Synonyms | CHEMBL590300 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C32H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJJKGAYHJMZKLA-DBDAIDROSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.44 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.174 |
| Compound Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 680.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.302167200000004 |
| Inchi | InChI=1S/C32H40O16/c1-15-26(40)28(42)27(41)24(45-15)14-44-30-29(48-25(39)8-5-17-3-6-19(35)21(37)11-17)23(13-33)47-32(31(30)46-16(2)34)43-10-9-18-4-7-20(36)22(38)12-18/h3-8,11-12,15,23-24,26-33,35-38,40-42H,9-10,13-14H2,1-2H3/b8-5+/t15-,23+,24-,26-,27-,28+,29+,30-,31+,32+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients