(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,5'R,6R,7S,8S)-2,8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11968811
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,5'R,6R,7S,8S)-2,8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C44H70O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEMVQWDHRXAQNR-NYZUASIVSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.099 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.515 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,5'R,6R,7S,8S)-2,8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 886.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.456 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 887.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.348361200000005 |
| Inchi | InChI=1S/C44H70O18/c1-19-8-13-43(56-17-19)21(3)44(54)28(62-43)15-42(53)25-7-6-22-14-23(9-11-40(22,4)24(25)10-12-41(42,44)5)58-39-36(61-38-34(52)32(50)29(47)20(2)57-38)35(31(49)27(16-45)59-39)60-37-33(51)30(48)26(46)18-55-37/h6,19-21,23-39,45-54H,7-18H2,1-5H3/t19-,20+,21-,23?,24?,25?,26-,27-,28?,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40?,41?,42-,43-,44-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@]3(C(O2)C[C@@]4(C3(CCC5C4CC=C6C5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)O)C)OC1 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onopordum Acanthium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Onopordum Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Onopordum Algeriense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients