Glycoside
GD040037
Name:
c-1027 aromatized chromophoreFormula:
C44H45O13N3ClSmiles:
C=C1Oc2cc(OC)cc(C(=O)O[C@@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(c(Cl)c4)O[C@@H]4c5ccc3cc5C3=CC=C[C@]34O[C@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=OAglycone:
C=C1Oc2cc(OC)cc(C(=O)OC3COC(=O)CC([NH3+])c4cc(O)c(c(Cl)c4)OC4c5ccc3cc5C3=CC=CC34O)c2NC1=OSugarmoiety:
CN(C)C1C(O)C(O)C(O)OC1(C)COther Identifiers
Properties
| HBA: | 16 | RingCount: | 11 |
| HBD: | 7 | FractionCSP3: | 0.37 |
| AlogP: | 3.66 | Num_rotatable_bonds: | 6 |
| MolWt: | 847.29 | Num_heavy_atoms: | 60 |
| TPSA: | 219.42 | NumAromaticRings: | 3 |
Unique Aglycone
AD24640
Formula: C35H28O10N2Cl
Smiles:
C=C1Oc2cc(OC)cc(C(=O)OC3COC(=O)CC([NH3+])c4cc(O)c(c(Cl)c4)OC4c5ccc3cc5C3=CC=CC34O)c2NC1=O| HBA: | 12 | RingCount: | 10 |
| HBD: | 6 | FractionCSP3: | 0.21 |
| AlogP: | 3.84 | Num_rotatable_bonds: | 3 |
| MolWt: | 660.06 | Num_heavy_atoms: | 47 |
| TPSA: | 177.49 | NumAromaticRings: | 3 |
