Glycoside
GD130220
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}-2,5,7,8-tetrahydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateFormula:
C43H53O17NSmiles:
COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CCC(=O)C(C)O5)C(C)O4)C(C)O2)CC1(O)CC(C)=O)C(=O)c1c(ccc(O)c1O)C3=OAglycone:
CC1OC(O)CCC1=O.COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(O)C(C)O2)CC1(O)CC(C)=O)C(=O)c1c(ccc(O)c1O)C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | 2.43 | Num_rotatable_bonds: | 10 |
| MolWt: | 855.89 | Num_heavy_atoms: | 61 |
| TPSA: | 254.35 | 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 |
AD52771
Formula: C31H35O12N
Smiles:
COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(O)C(C)O2)CC1(O)CC(C)=O)C(=O)c1c(ccc(O)c1O)C3=O| HBA: | 13 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | 1.43 | Num_rotatable_bonds: | 6 |
| MolWt: | 613.62 | Num_heavy_atoms: | 44 |
| TPSA: | 200.36 | NumAromaticRings: | 2 |
