Glycoside
GD156587
Name:
3-{[6-({1-[3-(butan-2-yl)-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxo-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropan-2-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acidFormula:
C39H63O16N5Smiles:
CCC(C)C1N=C(O)C2CCCN2C(=O)C(CC(C)(C)OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)OC(=O)CCN=C(O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=OAglycone:
CCC(C)C1N=C(O)C2CCCN2C(=O)C(CC(C)(C)O)OC(=O)CCN=C(O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O.COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.79 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 11 |
| MolWt: | 857.95 | Num_heavy_atoms: | 60 |
| TPSA: | 295.16 | NumAromaticRings: | 0 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD61230
Formula: C30H51O8N5
Smiles:
CCC(C)C1N=C(O)C2CCCN2C(=O)C(CC(C)(C)O)OC(=O)CCN=C(O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O| HBA: | 13 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.8 |
| AlogP: | 2.11 | Num_rotatable_bonds: | 5 |
| MolWt: | 609.77 | Num_heavy_atoms: | 43 |
| TPSA: | 172.64 | NumAromaticRings: | 0 |
