Glycoside
GD038494
Name:
10-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dioneFormula:
C40H51O13NSmiles:
CC[C@]1(O)Cc2cc3c(c(O)c2[C@@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](OC4C[C@@H](O)[C@@H](O[C@@H]5CCC(=O)[C@@H](C)O5)[C@@H](C)O4)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=OAglycone:
CC1OC(O)CCC1=O.CCC1(O)Cc2cc3c(c(O)c2C(OC2CC(N(C)C)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.62 |
| AlogP: | 3.44 | Num_rotatable_bonds: | 8 |
| MolWt: | 753.84 | Num_heavy_atoms: | 54 |
| TPSA: | 190.75 | NumAromaticRings: | 2 |
Unique Aglycone
AD00014
Formula: C6H10O3
Smiles:
CC1OC(O)CCC1=O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 0 |
| MolWt: | 130.14 | Num_heavy_atoms: | 9 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD24036
Formula: C28H33O8N
Smiles:
CCC1(O)Cc2cc3c(c(O)c2C(OC2CC(N(C)C)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O| HBA: | 9 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | 2.44 | Num_rotatable_bonds: | 4 |
| MolWt: | 511.57 | Num_heavy_atoms: | 37 |
| TPSA: | 136.76 | NumAromaticRings: | 2 |
