[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 6325098
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| Topological Polar Surface Area | 373.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Is Pains | False |
| Molecular Formula | C36H44O22S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYXYLRAAHSMUQG-OPHJVDMYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 17.0 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 892.177 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 892.177 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 892.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.048732000000003 |
| Inchi | InChI=1S/C36H44O22S2/c1-59-35(47)52-6-11-3-15(38)21-13(8-50-31(19(11)21)57-33-27(43)25(41)23(39)17(5-37)55-33)29(45)49-10-18-24(40)26(42)28(44)34(56-18)58-32-20-12(7-53-36(48)60-2)4-16-22(20)14(9-51-32)30(46)54-16/h3-4,8-9,15-28,31-34,37-44H,5-7,10H2,1-2H3/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27+,28+,31-,32-,33-,34-/m0/s1 |
| Smiles | CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H]5[C@@H]6[C@H](C=C5COC(=O)SC)OC(=O)C6=CO4)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients