Glycoside
GD125670
Name:
(2-{[6b-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxidanesulfonic acidFormula:
C41H66O16SSmiles:
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(CO)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1CAglycone:
CC1CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C.O=S(=O)(O)OSugarmoiety:
OC1COC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.93 |
| AlogP: | 1.61 | Num_rotatable_bonds: | 8 |
| MolWt: | 847.03 | Num_heavy_atoms: | 58 |
| TPSA: | 259.2 | 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 |
AD48857
Formula: C30H48O4
Smiles:
CC1CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 6.06 | Num_rotatable_bonds: | 2 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
