Tenuifoliose H
PubChem CID: 10329080
Connections displayed (default: 10).
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| Compound Synonyms | Tenuifoliose H, HY-N6591, G89227, 147742-13-0 |
|---|---|
| Topological Polar Surface Area | 504.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 95.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C61H74O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIFPYQUNAMJPOH-DOHUMDFZSA-N |
| Fcsp3 | 0.5409836065573771 |
| Logs | -2.387 |
| Rotatable Bond Count | 31.0 |
| Logd | 0.273 |
| Compound Name | Tenuifoliose H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1350.41 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1350.41 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1351.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.209330326315794 |
| Inchi | InChI=1S/C61H74O34/c1-27(65)81-24-38-50(84-29(3)67)52(90-57-47(77)45(75)42(72)35(21-62)85-57)49(79)59(87-38)91-53-51(89-41(71)20-14-31-11-17-34(69)18-12-31)39(25-82-28(2)66)88-60(54(53)92-58-48(78)46(76)43(73)36(22-63)86-58)95-61(26-83-40(70)19-13-30-9-15-33(68)16-10-30)55(44(74)37(23-64)94-61)93-56(80)32-7-5-4-6-8-32/h4-20,35-39,42-55,57-60,62-64,68-69,72-79H,21-26H2,1-3H3/b19-13+,20-14+/t35-,36-,37-,38-,39-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55+,57+,58+,59+,60-,61+/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](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients