(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-20-(dimethoxymethyl)-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 70684876
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| Compound Synonyms | CHEMBL2088615 |
|---|---|
| Topological Polar Surface Area | 265.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-20-(dimethoxymethyl)-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C49H82O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISOGVTOTWKVAFW-SFJUKZGFSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.744 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.766 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-20-(dimethoxymethyl)-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 958.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.55 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 959.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1663974 |
| Inchi | InChI=1S/C49H82O18/c1-23-31(52)34(55)37(58)40(63-23)67-38-35(56)32(53)24(20-50)64-41(38)65-25-21-61-39(36(57)33(25)54)66-30-12-13-45(5)26(43(30,2)3)10-14-46(6)27(45)11-15-49-28-18-44(4,42(59-8)60-9)16-17-48(28,22-62-49)29(51)19-47(46,49)7/h23-42,50-58H,10-22H2,1-9H3/t23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35-,36+,37+,38+,39-,40-,41-,44-,45-,46+,47-,48+,49-/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(OC)OC)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