Glycoside
GD142175
Name:
methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateFormula:
C43H55O16NSmiles:
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)c2C1C(=O)OC)C(=O)c1cccc(OC)c1C3=OAglycone:
CC1OC(O)CCC1=O.CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1C(=O)OC)C(=O)c1cccc(OC)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.63 |
| AlogP: | 3.17 | Num_rotatable_bonds: | 10 |
| MolWt: | 841.9 | Num_heavy_atoms: | 60 |
| TPSA: | 226.28 | 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 |
AD57222
Formula: C31H37O11N
Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1C(=O)OC)C(=O)c1cccc(OC)c1C3=O| HBA: | 12 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.52 |
| AlogP: | 2.17 | Num_rotatable_bonds: | 6 |
| MolWt: | 599.63 | Num_heavy_atoms: | 43 |
| TPSA: | 172.29 | NumAromaticRings: | 2 |
