(2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol
PubChem CID: 46889082
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1098688 |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C35H50O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYZHMHXSPPAVCD-RACJMKAXSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -3.099 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.214 |
| Compound Name | (2R,3S,4S,5R,6R)-6-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-5-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.31 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 726.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.290985447058827 |
| Inchi | InChI=1S/C35H50O16/c36-16-34(44)18-47-32(29(34)42)46-15-25-26(40)27(41)28(51-33-30(43)35(45,17-37)19-48-33)31(50-25)49-24(14-9-21-7-12-23(39)13-8-21)4-2-1-3-20-5-10-22(38)11-6-20/h5-8,10-13,24-33,36-45H,1-4,9,14-19H2/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](CCCCC3=CC=C(C=C3)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