Cyclocanthoside E
PubChem CID: 21633193
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| Compound Synonyms | Cyclocanthoside E, 170969-74-1, (2R,3R,4S,5S,6R)-2-(((1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID601316399 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C41H70O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOIXFGYGQDSQIU-QYYDMLKXSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.145 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.867 |
| Compound Name | Cyclocanthoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 787.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.998081400000005 |
| Inchi | InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-20(43)15-39(7)24-14-22(53-35-32(50)30(48)29(47)23(16-42)54-35)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35-,38-,39+,40+,41-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Oleifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rodgersia Aesculifolia (Plant) Rel Props:Source_db:cmaup_ingredients