Glycoside
GD127117
Name:
2-[(2-{[7,9-dihydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triolFormula:
C39H66O14Smiles:
CC(C)CCC(O)C(C)C1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)CC2C3CC=C4CC(O)CC(O)C4(C)C3CCC21CAglycone:
CC(C)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3CCC21CSugarmoiety:
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.95 |
| AlogP: | -0.05 | Num_rotatable_bonds: | 11 |
| MolWt: | 758.94 | Num_heavy_atoms: | 53 |
| TPSA: | 239.22 | NumAromaticRings: | 0 |
Unique Aglycone
AD06943
Formula: C27H46O4
Smiles:
CC(C)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3CCC21C| HBA: | 4 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.93 |
| AlogP: | 4.3 | Num_rotatable_bonds: | 5 |
| MolWt: | 434.66 | Num_heavy_atoms: | 31 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
