4-ethyl-6-[18-methyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one
PubChem CID: 11968940
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-ethyl-6-[18-methyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C40H74O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYEQMLYEKGTZJK-UFVNGJAUSA-N |
| Fcsp3 | 0.975 |
| Logs | -4.954 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.227 |
| Compound Name | 4-ethyl-6-[18-methyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.518 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.518 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 747.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.445724000000004 |
| Inchi | InChI=1S/C40H74O12/c1-5-26(3)30(51-40-38(47)36(45)34(43)31(52-40)25-48-39-37(46)35(44)33(42)27(4)49-39)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-23-28(6-2)24-32(41)50-29/h26-31,33-40,42-47H,5-25H2,1-4H3/t26?,27-,28?,29?,30?,31+,33-,34+,35+,36-,37+,38+,39+,40-/m0/s1 |
| Smiles | CCC1CC(OC(=O)C1)CCCCCCCCCCCCCCCCC(C(C)CC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients