Glycoside
GD130827
Name:
5-[7-({6,6'-dimethyl-[2,2'-bioxane]-3,3',4,4',5,5'-hexyl}oxy)-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2H-pyran-2-oneFormula:
C36H52O12Smiles:
CC1OC(C2(OC3C=C4CCC5C(CCC6(C)C(c7ccc(=O)oc7)CCC56O)C4(C)CC3)OC(C)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
CC12CCC(O)C=C1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12OSugarmoiety:
CC1OC(C2(O)OC(C)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.81 |
| AlogP: | 1.25 | Num_rotatable_bonds: | 4 |
| MolWt: | 676.8 | Num_heavy_atoms: | 48 |
| TPSA: | 199.51 | NumAromaticRings: | 1 |
Unique Aglycone
AD00497
Formula: C24H32O4
Smiles:
CC12CCC(O)C=C1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O| HBA: | 4 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | 4.16 | Num_rotatable_bonds: | 1 |
| MolWt: | 384.52 | Num_heavy_atoms: | 28 |
| TPSA: | 70.67 | NumAromaticRings: | 1 |
