Glycoside
GD147114
Name:
1,1,4a,10,11,12b-hexamethyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,3H,4H,4aH,4bH,5H,7H,7aH,8H,9H,10H,11H,11aH,12H,12aH,12bH,13H,14H,14aH-cyclohexa[b]chrysene-7a,12a-dicarboxylic acidFormula:
C42H66O15Smiles:
CC1CCC2(C(=O)O)CC3=CCC4C5(C)CCC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C(=O)O)CC2C1CAglycone:
CC1CCC2(C(=O)O)CC3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C(=O)O)CC2C1CSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.9 |
| AlogP: | 1.8 | Num_rotatable_bonds: | 8 |
| MolWt: | 810.98 | Num_heavy_atoms: | 57 |
| TPSA: | 253.13 | NumAromaticRings: | 0 |
Unique Aglycone
AD47743
Formula: C30H46O5
Smiles:
CC1CCC2(C(=O)O)CC3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C(=O)O)CC2C1C| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 6.15 | Num_rotatable_bonds: | 2 |
| MolWt: | 486.69 | Num_heavy_atoms: | 35 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
