Ilekudinoside I
PubChem CID: 21635829
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| Compound Synonyms | Ilekudinoside I, (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo(18.2.2.01,18.04,17.05,14.08,13)tetracos-17-en-22-one, (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one, CHEMBL446525, 243635-70-3 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C41H64O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQWKKLKHEOKHHD-PPCSWGAISA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.582 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.399 |
| Compound Name | Ilekudinoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.43 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 780.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.887383800000004 |
| Inchi | InChI=1S/C41H64O14/c1-35(2)22-8-11-37(4)23(16-19(43)25-31-40(7,50)39(6)13-15-41(31,34(49)55-39)14-12-38(25,37)5)36(22,3)10-9-24(35)53-33-30(26(45)20(44)18-51-33)54-32-29(48)28(47)27(46)21(17-42)52-32/h19-24,26-30,32-33,42-48,50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29-,30-,32+,33+,36+,37-,38-,39+,40+,41-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H](C4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients