(5R,6S,8S,9R,10S,15S,16E,17S)-16-ethylidene-8-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione
PubChem CID: 102510587
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (5R,6S,8S,9R,10S,15S,16E,17S)-16-ethylidene-8-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C26H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWTDMDFFRRXQGH-VWWGNFNJSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.629 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.677 |
| Compound Name | (5R,6S,8S,9R,10S,15S,16E,17S)-16-ethylidene-8-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8169836000000017 |
| Inchi | InChI=1S/C26H38O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(28)5-14(16)11(2)8-35-24(33)17(15)10-36-25(13)38-26-23(32)22(31)21(30)19(7-27)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)OC[C@@H]3[C@H]([C@H](C[C@H]3[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)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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