Glycoside
GD125945
Name:
{6-[(6-{3,3b,4,5,6,7-hexahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2-methylheptan-3-yl)oxy]-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-2-methyloxan-3-yl}oxidanesulfonic acidFormula:
C41H72O18SSmiles:
COC1C(C)OC(OC2C(OC(CCC(C)C3CC(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(O)C(O)C34O)C(C)C)OC(C)C(OS(=O)(=O)O)C2O)C(OC)C1OAglycone:
CC(C)C(O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(O)C(O)C12O.O=S(=O)(O)OSugarmoiety:
COC1C(C)OC(OC2C(O)OC(C)C(O)C2O)C(OC)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 1.0 |
| AlogP: | 0.28 | Num_rotatable_bonds: | 13 |
| MolWt: | 885.08 | Num_heavy_atoms: | 60 |
| TPSA: | 280.82 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD06063
Formula: C27H48O7
Smiles:
CC(C)C(O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(O)C(O)C12O| HBA: | 7 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 1.0 |
| AlogP: | 1.44 | Num_rotatable_bonds: | 5 |
| MolWt: | 484.67 | Num_heavy_atoms: | 34 |
| TPSA: | 141.61 | NumAromaticRings: | 0 |
