methyl (1S,4aS,5S,7aS)-1-[(2S,3R,4S,5R,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 11968434
Connections displayed (default: 10).
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| Topological Polar Surface Area | 393.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | methyl (1S,4aS,5S,7aS)-1-[(2S,3R,4S,5R,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C37H48O23S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFSAIZBRNNXWIY-VEQZGKQOSA-N |
| Fcsp3 | 0.6756756756756757 |
| Logs | -1.926 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.45 |
| Compound Name | methyl (1S,4aS,5S,7aS)-1-[(2S,3R,4S,5R,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 924.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 924.203 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 924.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8255924000000041 |
| Inchi | InChI=1S/C37H48O23S2/c1-51-30(47)14-9-53-32(20-12(4-16(39)22(14)20)7-55-36(49)61-2)60-35-29(46)27(44)25(42)19(58-35)11-52-31(48)15-10-54-33(59-34-28(45)26(43)24(41)18(6-38)57-34)21-13(5-17(40)23(15)21)8-56-37(50)62-3/h4-5,9-10,16-29,32-35,38-46H,6-8,11H2,1-3H3/t16-,17-,18+,19+,20+,21+,22-,23-,24-,25-,26-,27-,28+,29+,32-,33-,34-,35-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2COC(=O)SC)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C4=CO[C@H]([C@H]5[C@@H]4[C@H](C=C5COC(=O)SC)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients