[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID: 44584492
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| Compound Synonyms | CHEMBL453688 |
|---|---|
| Topological Polar Surface Area | 302.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C38H40O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSIWKLPIFVEFJV-KYAOWRIJSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -5.409 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.557 |
| Compound Name | [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 848.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 848.201 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 848.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.835872533333335 |
| Inchi | InChI=1S/C38H40O22/c1-14(39)52-26-12-50-37(35(56-18(5)43)32(26)54-16(3)41)51-13-27-31(53-15(2)40)34(55-17(4)42)36(57-19(6)44)38(59-27)60-33-29(49)28-24(48)10-21(45)11-25(28)58-30(33)20-7-8-22(46)23(47)9-20/h7-11,26-27,31-32,34-38,45-48H,12-13H2,1-6H3/t26-,27+,31-,32-,34-,35+,36+,37-,38-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)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 Rhamnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all