(1S,3S,4R,5R,6S,8R,11S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-18-ethylidene-4,5-dihydroxy-2,7,10,14,19-pentaoxatetracyclo[9.7.1.03,8.012,17]nonadec-12(17)-en-13-one
PubChem CID: 162899085
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3S,4R,5R,6S,8R,11S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-18-ethylidene-4,5-dihydroxy-2,7,10,14,19-pentaoxatetracyclo[9.7.1.03,8.012,17]nonadec-12(17)-en-13-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C26H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIJUWBZJJZLHAL-KGYABFSOSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.135 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.691 |
| Compound Name | (1S,3S,4R,5R,6S,8R,11S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-18-ethylidene-4,5-dihydroxy-2,7,10,14,19-pentaoxatetracyclo[9.7.1.03,8.012,17]nonadec-12(17)-en-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0660806000000025 |
| Inchi | InChI=1S/C26H30O13/c1-3-11-12-5-7-32-21(30)16(12)24-35-10-15-19(37-22(11)38-24)17(27)18(28)25(36-15)39-23-13(4-2)26(31)6-8-33-20(29)14(26)9-34-23/h3-4,9,13,15,17-19,22-25,27-28,31H,2,5-8,10H2,1H3/t13-,15+,17+,18+,19+,22-,23-,24-,25-,26+/m0/s1 |
| Smiles | CC=C1[C@H]2O[C@@H]3[C@@H](CO[C@@H](O2)C4=C1CCOC4=O)O[C@H]([C@@H]([C@H]3O)O)O[C@H]5[C@@H]([C@@]6(CCOC(=O)C6=CO5)O)C=C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients