[(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID: 5319075
Connections displayed (default: 10).
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| Topological Polar Surface Area | 250.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C40H46O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSAROSKQFRHMSZ-SOJBFSGWSA-N |
| Fcsp3 | 0.525 |
| Logs | -4.735 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.962 |
| Compound Name | [(2R,3S,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 846.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 846.258 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 846.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7354856000000005 |
| Inchi | InChI=1S/C40H46O20/c1-17-33(52-18(2)41)35(54-20(4)43)37(56-22(6)45)39(51-17)50-16-31-34(53-19(3)42)36(55-21(5)44)38(57-23(7)46)40(60-31)58-26-13-27(47)32-28(48)15-29(59-30(32)14-26)24-9-11-25(49-8)12-10-24/h9-14,17,29,31,33-40,47H,15-16H2,1-8H3/t17-,29?,31-,33+,34+,35-,36-,37+,38+,39-,40-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients