Glycoside
GD131894
Name:
1-[1-(acetyloxy)ethyl]-3a,3b-dihydroxy-7-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl benzoateFormula:
C43H62O15Smiles:
COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)c3ccccc3)C3(C)C(C(C)OC(C)=O)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1OAglycone:
CC(=O)OC(C)C1CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3)C12CSugarmoiety:
COC1CC(O)OC(C)C1OC1OC(CO)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.77 |
| AlogP: | 2.3 | Num_rotatable_bonds: | 10 |
| MolWt: | 818.95 | Num_heavy_atoms: | 58 |
| TPSA: | 220.13 | NumAromaticRings: | 1 |
Unique Aglycone
AD53411
Formula: C30H40O7
Smiles:
CC(=O)OC(C)C1CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.67 |
| AlogP: | 3.94 | Num_rotatable_bonds: | 4 |
| MolWt: | 512.64 | Num_heavy_atoms: | 37 |
| TPSA: | 113.29 | NumAromaticRings: | 1 |
