(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5320488
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C45H74O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQABPEULTBHDIW-ONRQRSBKSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.679 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.275 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 886.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 887.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8576340000000044 |
| Inchi | InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-40-36(53)33(50)38(21(3)56-40)60-42-37(54)34(51)39(29(17-47)59-42)61-41-35(52)32(49)31(48)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3/t19?,20?,21-,22?,23?,24?,25?,26?,27?,28+,29+,30?,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,43?,44?,45?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CC6C5C(C7(O6)CCC(CO7)C)C)C)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients