Glycoside
GD143045
Name:
3-(2,2-diamino-1-{6-[14',15'-dimethoxy-3'-({1H,5H-pyrrolo[3,4-b]pyrrol-5-yl}methyl)-8',17'-dioxaspiro[cyclohexane-1,9'-tetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadecane]-2',4',6',11'(16'),12',14'-hexaen-4-oneoxy]-3,4,5-trihydroxyoxan-2-yl}ethoxy)-3-oxopropanoic acidFormula:
C39H44O14N4Smiles:
COc1ccc2c(c1OC)OC1c3c(Cn4cc5cc[nH]c5c4)cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OC3(CCC(=O)CC3)C21Aglycone:
COc1ccc2c(c1OC)OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OC3(CCC(=O)CC3)C21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.46 |
| AlogP: | 1.34 | Num_rotatable_bonds: | 11 |
| MolWt: | 792.79 | Num_heavy_atoms: | 57 |
| TPSA: | 269.5 | NumAromaticRings: | 4 |
Unique Aglycone
AD45165
Formula: C5H10O4N2
Smiles:
NC(N)COC(=O)CC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | -1.75 | Num_rotatable_bonds: | 4 |
| MolWt: | 162.14 | Num_heavy_atoms: | 11 |
| TPSA: | 115.64 | NumAromaticRings: | 0 |
AD54919
Formula: C29H28O6N2
Smiles:
COc1ccc2c(c1OC)OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OC3(CCC(=O)CC3)C21| HBA: | 8 | RingCount: | 7 |
| HBD: | 2 | FractionCSP3: | 0.34 |
| AlogP: | 5.23 | Num_rotatable_bonds: | 4 |
| MolWt: | 500.55 | Num_heavy_atoms: | 37 |
| TPSA: | 94.94 | NumAromaticRings: | 4 |
