[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
PubChem CID: 162843482
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C31H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPGJIFQOAOSONQ-GYJNDJBHSA-N |
| Fcsp3 | 0.4516129032258064 |
| Logs | -4.948 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.406 |
| Compound Name | [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 662.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.908416293617025 |
| Inchi | InChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-25(40)29(44-14(4)33)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23+,24-,25+,26-,29-,30+,31-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC(=O)C)O)C5=CC=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients