[(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
PubChem CID: 44567193
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| Compound Synonyms | CHEMBL498853 |
|---|---|
| Topological Polar Surface Area | 229.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C46H74O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLTZXQDHTJZPIR-GIDFBAHSSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -4.285 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.115 |
| Compound Name | [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.498 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 883.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.381608400000003 |
| Inchi | InChI=1S/C46H74O16/c1-22(48)57-34-25(51)20-56-39(35(34)58-23(2)49)61-29-12-14-46-21-45(46)16-15-42(7)36(44(9)13-11-30(62-44)41(5,6)55-10)24(50)18-43(42,8)28(45)17-26(37(46)40(29,3)4)59-38-33(54)32(53)31(52)27(19-47)60-38/h24-39,47,50-54H,11-21H2,1-10H3/t24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34-,35+,36-,37-,38+,39-,42+,43-,44+,45-,46+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)OC)C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients