(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
PubChem CID: 44419686
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| Compound Synonyms | CHEMBL374093 |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C47H76O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKOLINYFCYHLHC-AIZXFEFNSA-N |
| Fcsp3 | 0.9787234042553192 |
| Logs | -4.426 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.346 |
| Compound Name | (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 912.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 912.508 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 913.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.571769600000003 |
| Inchi | InChI=1S/C47H76O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-40,48,50-57H,8-19,21H2,1-7H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]9C[C@@](CC[C@]9(CO7)[C@@H](C[C@]8([C@@]6(CC[C@H]5C4(C)C)C)C)O)(C)C=O)C)CO)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients