Glycoside
GD133938
Name:
N-[4-hydroxy-2-(1-{[4-hydroxy-5-(1-hydroxy-2-{[4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}ethyl)-3-({4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl}oxy)-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}oct-4-en-2,6-diyn-1-ylidene)-3-[2-(2-methyl-1λâ´,2λâ´,3λâ´-trithiiren-1-yl)ethylidene]-6-oxocyclohexyl]methoxycarboximidic acidFormula:
C44H68O14N2S5Smiles:
CC#CC=CC#CC(OC1OC(C)C(SC)(C(O)COC2CC(O)C(SC)C(C)O2)C(O)C1OC1CC(OC)C(NC(C)C)CO1)=C1C(=CCS2=[SH][SH]2C)C(O)CC(=O)C1N=C(O)OCAglycone:
CC#CC=CC#CC(O)=C1C(=CCS2=[SH][SH]2C)C(O)CC(=O)C1N=C(O)OC.COC1CC(O)OCC1NC(C)C.CSC1C(O)CC(OCCO)OC1CSugarmoiety:
CSC1(O)C(C)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.73 |
| AlogP: | 2.18 | Num_rotatable_bonds: | 16 |
| MolWt: | 1009.36 | Num_heavy_atoms: | 65 |
| TPSA: | 216.45 | NumAromaticRings: | 0 |
Unique Aglycone
AD02411
Formula: C9H19O3N
Smiles:
COC1CC(O)OCC1NC(C)C| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 189.26 | Num_heavy_atoms: | 13 |
| TPSA: | 50.72 | NumAromaticRings: | 0 |
AD48362
Formula: C9H18O4S
Smiles:
CSC1C(O)CC(OCCO)OC1C| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 222.31 | Num_heavy_atoms: | 14 |
| TPSA: | 58.92 | NumAromaticRings: | 0 |
AD54184
Formula: C19H23O5NS3
Smiles:
CC#CC=CC#CC(O)=C1C(=CCS2=[SH][SH]2C)C(O)CC(=O)C1N=C(O)OC| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.37 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 3 |
| MolWt: | 441.6 | Num_heavy_atoms: | 28 |
| TPSA: | 99.35 | NumAromaticRings: | 0 |
