[(2R,3S,4R,5R,6S)-6-[(3S,3'R,3aR,6S,6aR)-3-hydroxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-6a-yl]oxy-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate
PubChem CID: 162884218
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[(3S,3'R,3aR,6S,6aR)-3-hydroxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-6a-yl]oxy-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C25H28O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHPQAHUEQHZVON-RPAYLAIVSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.409 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.158 |
| Compound Name | [(2R,3S,4R,5R,6S)-6-[(3S,3'R,3aR,6S,6aR)-3-hydroxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-6a-yl]oxy-3-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7758008000000014 |
| Inchi | InChI=1S/C25H28O15/c1-10(26)34-9-16-20(36-11(2)27)18(31)19(32)22(37-16)40-25-21(15(29)8-35-25)38-23(33)24(25)14(7-17(30)39-24)12-3-5-13(28)6-4-12/h3-6,14-16,18-22,28-29,31-32H,7-9H2,1-2H3/t14-,15+,16-,18-,19-,20-,21-,22+,24-,25-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@]23[C@@H]([C@H](CO2)O)OC(=O)[C@]34[C@H](CC(=O)O4)C5=CC=C(C=C5)O)O)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tylophora Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients