Glycoside
GD131113
Name:
5-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]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:
C36H52O13Smiles:
CC1OC(OC2C(CO)OC(OC3C=C4CCC5C(CCC6(C)C(c7ccc(=O)oc7)CCC56O)C4(C)CC3)C(O)C2O)C(O)C(O)C1OAglycone:
CC12CCC(O)C=C1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12OSugarmoiety:
CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.81 |
| AlogP: | 0.84 | Num_rotatable_bonds: | 6 |
| MolWt: | 692.8 | Num_heavy_atoms: | 49 |
| TPSA: | 208.74 | 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 |
