(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S)-3,4,4-trihydroxyoxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one
PubChem CID: 73351444
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| Compound Synonyms | CHEMBL2368676 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S)-3,4,4-trihydroxyoxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C29H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVNMLWSTCLPHGM-IODGDAPUSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -2.782 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.133 |
| Compound Name | (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S)-3,4,4-trihydroxyoxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.205910571428575 |
| Inchi | InChI=1S/C29H38O13/c30-18-7-1-16(2-8-18)5-11-20(32)13-21(12-6-17-3-9-19(31)10-4-17)41-27-25(35)24(34)23(33)22(42-27)14-39-28-26(36)29(37,38)15-40-28/h1-4,7-10,21-28,30-31,33-38H,5-6,11-15H2/t21-,22+,23-,24+,25+,26-,27+,28+/m0/s1 |
| Smiles | C1C([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)O)O)O)(O)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