(4S,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-4-hydroxyhexadecanoic acid
PubChem CID: 163089942
Connections displayed (default: 10).
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| Topological Polar Surface Area | 374.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (4S,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-4-hydroxyhexadecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C40H72O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATUOERKEWHZVIB-MUUCRSIQSA-N |
| Fcsp3 | 0.975 |
| Logs | -2.242 |
| Rotatable Bond Count | 25.0 |
| Logd | -0.788 |
| Compound Name | (4S,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-4-hydroxyhexadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 920.446 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.446 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 921.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5204566000000046 |
| Inchi | InChI=1S/C40H72O23/c1-3-4-11-20(12-9-7-5-6-8-10-19(44)13-14-24(45)46)57-39-32(54)35(27(49)22(16-42)59-39)63-40-33(55)36(28(50)23(17-43)60-40)62-38-31(53)34(25(47)18(2)56-38)61-37-30(52)29(51)26(48)21(15-41)58-37/h18-23,25-44,47-55H,3-17H2,1-2H3,(H,45,46)/t18-,19-,20+,21-,22+,23-,25-,26-,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37+,38+,39+,40+/m0/s1 |
| Smiles | CCCC[C@H](CCCCCCC[C@@H](CCC(=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