Glycoside
GD119246
Name:
1,1,4a,10,11,12b-hexamethyl-7a-({[3,4,6-trihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2-[(3,4,5-trihydroxy-6-methyloxan-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-12a-carboxylic acidFormula:
C42H66O14Smiles:
CC1CCC2(C(=O)OC3OC(O)C(CO)C(O)C3O)CC3=CCC4C5(C)CCC(OC6OC(C)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:
CC1OC(O)C(O)C(O)C1O.OCC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.9 |
| AlogP: | 2.47 | Num_rotatable_bonds: | 6 |
| MolWt: | 794.98 | Num_heavy_atoms: | 56 |
| TPSA: | 232.9 | 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 |
