Bz(-6)Glc(b1-6)Glc(b)-O-Bn
PubChem CID: 73346132
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| Compound Synonyms | CHEMBL2419617 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C26H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KESZFNUQHQOKBT-RHYMDBNLSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.623 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.941 |
| Compound Name | Bz(-6)Glc(b1-6)Glc(b)-O-Bn |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0975702105263165 |
| Inchi | InChI=1S/C26H32O12/c27-18-16(12-34-24(33)15-9-5-2-6-10-15)37-26(23(32)20(18)29)36-13-17-19(28)21(30)22(31)25(38-17)35-11-14-7-3-1-4-8-14/h1-10,16-23,25-32H,11-13H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 |
| Smiles | C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all