Rossicaside B
PubChem CID: 11629212
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| Compound Synonyms | rossicaside B, [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, ((2R,3R,4R,5R,6R)-4-((2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(hydroxymethyl)-6-((E)-3-(4-hydroxyphenyl)prop-2-enoxy)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, (2S,3R,4S,5S,6S)-4-(((2R,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-2-(hydroxymethyl)-6-(((2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl)oxy)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, (2S,3R,4S,5S,6S)-4-{[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, 80458-55-5 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C36H46O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKCGJZXNCXWIHC-DSLUARRUSA-N |
| Fcsp3 | 0.5277777777777778 |
| Logs | -2.399 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.153 |
| Compound Name | Rossicaside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.263 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 782.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9476735454545504 |
| Inchi | InChI=1S/C36H46O19/c1-16-31(54-36-28(46)26(44)25(43)22(14-37)51-36)27(45)29(47)35(50-16)55-33-30(48)34(49-12-2-3-17-4-8-19(39)9-5-17)52-23(15-38)32(33)53-24(42)11-7-18-6-10-20(40)21(41)13-18/h2-11,13,16,22-23,25-41,43-48H,12,14-15H2,1H3/b3-2+,11-7+/t16-,22+,23+,25+,26-,27-,28+,29+,30+,31-,32+,33+,34+,35-,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OC/C=C/C4=CC=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients