Glycoside
GD116672
Name:
2-{[7-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triolFormula:
C42H70O13Smiles:
CC(C)=CC(CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C)OC1OC(CO)C(O)C(O)C1OAglycone:
CC(C)=CC(O)CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12CSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.9 |
| AlogP: | 1.93 | Num_rotatable_bonds: | 10 |
| MolWt: | 783.01 | Num_heavy_atoms: | 55 |
| TPSA: | 218.99 | NumAromaticRings: | 0 |
Unique Aglycone
AD07133
Formula: C30H50O3
Smiles:
CC(C)=CC(O)CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 6.28 | Num_rotatable_bonds: | 4 |
| MolWt: | 458.73 | Num_heavy_atoms: | 33 |
| TPSA: | 60.69 | NumAromaticRings: | 0 |
