Glycoside
GD141717
Name:
7-[(4-{[3-(acetyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-11a-methyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-9a-carboxylic acidFormula:
C40H64O13Smiles:
CC(=O)OC1C(OC2C(O)C(CO)OC(OC3CCC4(C(=O)O)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)C2O)OC(CO)C1OAglycone:
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C(=O)O)C3CCC12CSugarmoiety:
CC(=O)OC1C(OC2C(O)C(O)OC(CO)C2O)OC(CO)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.9 |
| AlogP: | 3.31 | Num_rotatable_bonds: | 13 |
| MolWt: | 752.94 | Num_heavy_atoms: | 53 |
| TPSA: | 201.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD56897
Formula: C27H44O3
Smiles:
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C(=O)O)C3CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | 6.45 | Num_rotatable_bonds: | 6 |
| MolWt: | 416.65 | Num_heavy_atoms: | 30 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
