[(2R,3S,4S,5R,6S)-6-[(3S,3'R,3aR,6S,6aR)-3-acetyloxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-6a-yl]oxy-3,5-diacetyloxy-4-hydroxyoxan-2-yl]methyl acetate
PubChem CID: 162898754
Connections displayed (default: 10).
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(3S,3'R,3aR,6S,6aR)-3-acetyloxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-6a-yl]oxy-3,5-diacetyloxy-4-hydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C29H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFUGOZKKYGPOOE-XJHLMOCLSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.042 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.444 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(3S,3'R,3aR,6S,6aR)-3-acetyloxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-6a-yl]oxy-3,5-diacetyloxy-4-hydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7430813391304363 |
| Inchi | InChI=1S/C29H32O17/c1-12(30)38-10-19-23(41-14(3)32)22(36)24(42-15(4)33)26(43-19)46-29-25(20(11-39-29)40-13(2)31)44-27(37)28(29)18(9-21(35)45-28)16-5-7-17(34)8-6-16/h5-8,18-20,22-26,34,36H,9-11H2,1-4H3/t18-,19-,20+,22+,23-,24-,25-,26+,28-,29-/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)OC(=O)C)OC(=O)[C@]34[C@H](CC(=O)O4)C5=CC=C(C=C5)O)OC(=O)C)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