Glycoside
GD038377
Name:
5,6-bis(fluoranyl)-3-[[(2~{s},3~{r},4~{s},5~{s},6~{r})-2-[(2~{s},3~{r},4~{s},5~{r},6~{r})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-oneFormula:
C30H30O11N3F3SSmiles:
O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](n3cc(-c4cccc(F)c4)nn3)[C@@H]2O)[C@H]1OAglycone:
O=c1oc2ccc(F)c(F)c2cc1CO.OCC1OC(S)C(O)C(n2cc(-c3cccc(F)c3)nn2)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.43 |
| AlogP: | 0.21 | Num_rotatable_bonds: | 9 |
| MolWt: | 697.64 | Num_heavy_atoms: | 48 |
| TPSA: | 209.99 | NumAromaticRings: | 4 |
Unique Aglycone
AD07016
Formula: C10H6O3F2
Smiles:
O=c1oc2ccc(F)c(F)c2cc1CO| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 212.15 | Num_heavy_atoms: | 15 |
| TPSA: | 50.44 | NumAromaticRings: | 2 |
AD24000
Formula: C14H16O4N3FS
Smiles:
OCC1OC(S)C(O)C(n2cc(-c3cccc(F)c3)nn2)C1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.43 |
| AlogP: | -0.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 341.36 | Num_heavy_atoms: | 23 |
| TPSA: | 100.63 | NumAromaticRings: | 2 |
