(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S)-5-[(1R,2S,4S,4aS,8aS)-4-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162873890
Connections displayed (default: 10).
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| Topological Polar Surface Area | 296.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S)-5-[(1R,2S,4S,4aS,8aS)-4-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C44H74O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIEIXMYQQSMFJG-NKRPKMHOSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.571 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.285 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S)-5-[(1R,2S,4S,4aS,8aS)-4-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.482 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 907.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.234053400000004 |
| Inchi | InChI=1S/C44H74O19/c1-10-42(7,63-41-35(55)37(27(47)21(5)57-41)62-39-32(52)29(49)26(46)20(4)56-39)14-15-43(8)19(3)16-25(44(9)18(2)12-11-13-24(43)44)60-38-34(54)31(51)36(22(6)58-38)61-40-33(53)30(50)28(48)23(17-45)59-40/h10,12,19-41,45-55H,1,11,13-17H2,2-9H3/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+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@]2([C@H]([C@]1(C)CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)CCC=C2C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Dissectus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ocotea Minarum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ulva Conglobata (Plant) Rel Props:Source_db:cmaup_ingredients