Glycoside
GD133115
Name:
7-{[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-1,4,6,8,10-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dioneFormula:
C40H51O15NSmiles:
CCC1(O)CC(O)c2cc3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(O)C(OC4CCC(=O)C(C)O4)C(C)O2)C(C)O1)C(=O)c1c(O)ccc(O)c1C3=OAglycone:
CC1OC(O)CCC1=O.CCC1(O)CC(O)c2cc3c(c(O)c2C1OC1CC(N(C)C)C(O)C(C)O1)C(=O)c1c(O)ccc(O)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.62 |
| AlogP: | 2.64 | Num_rotatable_bonds: | 8 |
| MolWt: | 785.84 | Num_heavy_atoms: | 56 |
| TPSA: | 231.21 | 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 |
AD53891
Formula: C28H33O10N
Smiles:
CCC1(O)CC(O)c2cc3c(c(O)c2C1OC1CC(N(C)C)C(O)C(C)O1)C(=O)c1c(O)ccc(O)c1C3=O| HBA: | 11 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | 1.64 | Num_rotatable_bonds: | 4 |
| MolWt: | 543.57 | Num_heavy_atoms: | 39 |
| TPSA: | 177.22 | NumAromaticRings: | 2 |
