(5R)-5-[(2R,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
PubChem CID: 46889109
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| Compound Synonyms | CHEMBL1099359 |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (5R)-5-[(2R,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C35H48O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTVWDANIMYMMGY-RISIZWLVSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -2.801 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.302 |
| Compound Name | (5R)-5-[(2R,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.289 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3222316307692332 |
| Inchi | InChI=1S/C35H48O17/c36-15-34(45)17-48-32(29(34)43)47-14-25-26(41)27(42)28(52-33-30(44)35(46,16-37)18-49-33)31(51-25)50-24(12-6-20-3-9-22(39)10-4-20)13-23(40)11-5-19-1-7-21(38)8-2-19/h1-4,7-10,24-33,36-39,41-46H,5-6,11-18H2/t24-,25-,26-,27+,28-,29+,30-,31-,32-,33-,34-,35+/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](CCC3=CC=C(C=C3)O)CC(=O)CCC4=CC=C(C=C4)O)O[C@@H]5[C@H]([C@@](CO5)(CO)O)O)O)O)O)(CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all