[(1S,4R,7S,8R,10S,11S)-10-methoxy-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undec-5-en-6-yl]methyl methylsulfanylformate
PubChem CID: 162840299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 187.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4R,7S,8R,10S,11S)-10-methoxy-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undec-5-en-6-yl]methyl methylsulfanylformate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C20H28O11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCFIEVJXRKIFFW-NKQWPUQWSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.724 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.469 |
| Compound Name | [(1S,4R,7S,8R,10S,11S)-10-methoxy-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undec-5-en-6-yl]methyl methylsulfanylformate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.135 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4221000000000008 |
| Inchi | InChI=1S/C20H28O11S/c1-27-8-4-10(30-19-17(24)16(23)15(22)11(5-21)31-19)12-7(6-28-20(26)32-2)3-9-13(12)14(8)18(25)29-9/h3,8-17,19,21-24H,4-6H2,1-2H3/t8-,9-,10+,11+,12-,13-,14+,15+,16-,17+,19-/m0/s1 |
| Smiles | CO[C@H]1C[C@H]([C@H]2[C@H]3[C@@H]1C(=O)O[C@H]3C=C2COC(=O)SC)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients