11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid
PubChem CID: 23304565
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| Topological Polar Surface Area | 472.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.8 |
| Molecular Formula | C49H86O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHORHHZOKRZWJP-DYYGCGHNSA-N |
| Fcsp3 | 0.979591836734694 |
| Logs | -2.334 |
| Rotatable Bond Count | 26.0 |
| Logd | -1.34 |
| Compound Name | 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1154.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1154.52 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1155.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6574214000000085 |
| Inchi | InChI=1S/C49H86O30/c1-5-11-22(13-10-8-6-7-9-12-21(51)14-26(53)54)73-48-42(79-49-43(33(61)30(58)24(15-50)74-49)78-45-36(64)29(57)23(52)16-68-45)34(62)31(59)25(75-48)17-69-44-38(66)35(63)40(20(4)72-44)76-47-39(67)41(28(56)19(3)71-47)77-46-37(65)32(60)27(55)18(2)70-46/h18-25,27-52,55-67H,5-17H2,1-4H3,(H,53,54)/t18-,19-,20-,21?,22?,23-,24-,25-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47+,48-,49+/m1/s1 |
| Smiles | CCCC(CCCCCCCC(CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C)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)C)O)O)O)O)O)O)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@@H]([C@@H](CO6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients