(2R,3R,4R,5R,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 71717299
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| Compound Synonyms | CHEMBL2311205 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4R,5R,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C30H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLMGCBFIPZDHLZ-XVRIUCGVSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.851 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.627 |
| Compound Name | (2R,3R,4R,5R,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.475783371428575 |
| Inchi | InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24+,25-,26-,27+,28-,29-,30-/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)O)O)O)(CO)O |
| Nring | 4.0 |
| 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