[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(4S,7S,8S,11S)-6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] (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: 10952905
Connections displayed (default: 10).
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| Topological Polar Surface Area | 342.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(4S,7S,8S,11S)-6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] (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 | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C34H42O21S |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGKFNKQBTTUDPE-JGCYJKOTSA-N |
| Fcsp3 | 0.6764705882352942 |
| Logs | -1.232 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.067 |
| Compound Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(4S,7S,8S,11S)-6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] (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 | 818.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 818.194 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 818.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1761872000000029 |
| Inchi | InChI=1S/C34H42O21S/c1-56-34(46)49-7-11-2-14(38)20-12(8-47-31(19(11)20)54-32-26(43)24(41)22(39)16(5-36)51-32)29(45)53-27-25(42)23(40)17(6-37)52-33(27)55-30-18-10(4-35)3-15-21(18)13(9-48-30)28(44)50-15/h2-3,8-9,14-27,30-33,35-43H,4-7H2,1H3/t14-,15-,16+,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30-,31-,32-,33-/m0/s1 |
| Smiles | CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H]5[C@@H]6[C@H](C=C5CO)OC(=O)C6=CO4)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients