Glycoside
GD038976
Name:
[1-[(2~{s},3~{s},4~{r},5~{s},6~{r})-2-[(1~{s},2~{s},4~{s},5~{s})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazaniumFormula:
C36H48O10N6ClSmiles:
[NH3+]Cc1cn([C@@H]2[C@@H](O[C@H]3C[C@@H](C(=O)NCc4ccc(CO)cc4)[C@H](C(=O)NCc4ccc(CO)cc4)C[C@H]3OCCCl)O[C@H](CO)[C@H](O)[C@@H]2O)nn1Aglycone:
O=C(NCc1ccc(CO)cc1)C1CC(O)C(OCCCl)CC1C(=O)NCc1ccc(CO)cc1.[NH3+]CC1=C[N]N=N1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.54 |
| AlogP: | -1.35 | Num_rotatable_bonds: | 16 |
| MolWt: | 748.25 | Num_heavy_atoms: | 52 |
| TPSA: | 245.39 | NumAromaticRings: | 3 |
Unique Aglycone
AD24214
Formula: C27H33O6N2Cl
Smiles:
O=C(NCc1ccc(CO)cc1)C1CC(O)C(OCCCl)CC1C(=O)NCc1ccc(CO)cc1| HBA: | 8 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.46 |
| AlogP: | 1.61 | Num_rotatable_bonds: | 11 |
| MolWt: | 505.01 | Num_heavy_atoms: | 35 |
| TPSA: | 128.12 | NumAromaticRings: | 2 |
AD24215
Formula: C3H6N4
Smiles:
[NH3+]CC1=C[N]N=N1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | -0.95 | Num_rotatable_bonds: | 1 |
| MolWt: | 98.11 | Num_heavy_atoms: | 7 |
| TPSA: | 66.46 | NumAromaticRings: | 0 |
