(3S,12R)-12-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentadecanoic acid
PubChem CID: 162967054
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| Topological Polar Surface Area | 374.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (3S,12R)-12-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentadecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C39H70O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLDKWDUISHTSDB-CGNSFWEQSA-N |
| Fcsp3 | 0.9743589743589745 |
| Logs | -2.13 |
| Rotatable Bond Count | 24.0 |
| Logd | -0.962 |
| Compound Name | (3S,12R)-12-[(2R,3R,4S,5R,6R)-4-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.431 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.431 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 907.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2789892000000047 |
| Inchi | InChI=1S/C39H70O23/c1-3-10-19(12-9-7-5-4-6-8-11-18(43)13-23(44)45)56-38-31(53)34(26(48)21(15-41)58-38)62-39-32(54)35(27(49)22(16-42)59-39)61-37-30(52)33(24(46)17(2)55-37)60-36-29(51)28(50)25(47)20(14-40)57-36/h17-22,24-43,46-54H,3-16H2,1-2H3,(H,44,45)/t17-,18-,19+,20-,21+,22-,24-,25-,26+,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38+,39+/m0/s1 |
| Smiles | CCC[C@H](CCCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Incarvillea Arguta (Plant) Rel Props:Source_db:cmaup_ingredients