Rhamnustrioside Undecaaacetate
PubChem CID: 44584474
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| Compound Synonyms | rhamnustrioside undecaaacetate, ((2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-((2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-(((2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy)oxan-2-yl)methoxy)oxan-3-yl) acetate, [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate, CHEMBL444447 |
|---|---|
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C55H62O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIXQTGRCIQLCRK-CAALHEBVSA-N |
| Fcsp3 | 0.5272727272727272 |
| Logs | -5.417 |
| Rotatable Bond Count | 30.0 |
| Logd | 1.531 |
| Compound Name | Rhamnustrioside Undecaaacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1202.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1202.33 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1203.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.567134317647057 |
| Inchi | InChI=1S/C55H62O30/c1-21-42(73-25(5)58)47(77-29(9)62)50(85-54-51(80-32(12)65)48(78-30(10)63)43(22(2)70-54)74-26(6)59)53(69-21)68-20-39-45(75-27(7)60)49(79-31(11)64)52(81-33(13)66)55(84-39)82-35-16-14-34(15-17-35)44-46(76-28(8)61)41(67)40-37(72-24(4)57)18-36(71-23(3)56)19-38(40)83-44/h14-19,21-22,39,42-43,45,47-55H,20H2,1-13H3/t21-,22-,39+,42-,43-,45-,47+,48+,49-,50+,51+,52+,53+,54-,55+/m0/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=C(C=C3)C4=C(C(=O)C5=C(O4)C=C(C=C5OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhamnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all