(1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-16-(hydroxymethyl)-14,17-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-ene-3,11-dione
PubChem CID: 102510586
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | UYXDHLVWIBOTCN-VWWGNFNJSA-N |
| Fcsp3 | 0.7692307692307693 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | (1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-16-(hydroxymethyl)-14,17-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-ene-3,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.236 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 542.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-16-(hydroxymethyl)-14,17-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-ene-3,11-dione |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -2.7509836000000005 |
| Inchi | InChI=1S/C26H38O12/c1-4-13-15-6-20(29)36-18-5-14(16(7-27)12(18)3)11(2)9-34-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12+,14-,15-,16+,18-,19+,21+,22-,23+,25-,26-/m0/s1 |
| Smiles | C/C=C/1\[C@@H]2CC(=O)O[C@H]3C[C@@H]([C@H](COC(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H]([C@H]3C)CO |
| Xlogp | -0.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C26H38O12 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Succirubra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients