Glycoside
GD142702
Name:
7-{[5-({5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,â¸]tetradecan-12-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-10-{[4-(dimethylamino)-5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dioneFormula:
C60H84O22N2Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC4OC5CC(=O)C(C)OC5OC4C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=OAglycone:
CC1OC(O)CCC1O.CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC4OC5CC(=O)C(C)OC5OC4C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 11 |
| HBD: | 6 | FractionCSP3: | 0.75 |
| AlogP: | 3.9 | Num_rotatable_bonds: | 13 |
| MolWt: | 1185.32 | Num_heavy_atoms: | 84 |
| TPSA: | 299.06 | NumAromaticRings: | 2 |
Unique Aglycone
AD00171
Formula: C6H12O3
Smiles:
CC1OC(O)CCC1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 0 |
| MolWt: | 132.16 | Num_heavy_atoms: | 9 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
AD57419
Formula: C48H64O17N2
Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC4OC5CC(=O)C(C)OC5OC4C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O| HBA: | 19 | RingCount: | 9 |
| HBD: | 5 | FractionCSP3: | 0.69 |
| AlogP: | 3.11 | Num_rotatable_bonds: | 9 |
| MolWt: | 941.04 | Num_heavy_atoms: | 67 |
| TPSA: | 241.91 | NumAromaticRings: | 2 |
