[(2S,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] (11S)-11-hydroxyhexadecanoate
PubChem CID: 163021749
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| Topological Polar Surface Area | 354.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2S,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] (11S)-11-hydroxyhexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C40H72O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFXUCOIXQNBPIY-SAZARILPSA-N |
| Fcsp3 | 0.975 |
| Logs | -2.693 |
| Rotatable Bond Count | 25.0 |
| Logd | 0.502 |
| Compound Name | [(2S,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] (11S)-11-hydroxyhexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 904.452 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 904.452 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 905.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2528628000000035 |
| Inchi | InChI=1S/C40H72O22/c1-3-4-10-13-20(44)14-11-8-6-5-7-9-12-15-24(45)59-39-32(53)35(27(48)22(17-42)57-39)62-40-33(54)36(28(49)23(18-43)58-40)61-38-31(52)34(25(46)19(2)55-38)60-37-30(51)29(50)26(47)21(16-41)56-37/h19-23,25-44,46-54H,3-18H2,1-2H3/t19-,20-,21-,22+,23-,25-,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37+,38+,39-,40+/m0/s1 |
| Smiles | CCCCC[C@@H](CCCCCCCCCC(=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)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