Glycoside
GD146468
Name:
{2-[(6-{2,3,3b,4,5,7-hexahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-3-(propan-2-yl)hept-4-en-1-yl)oxy]-5-hydroxy-4-methoxyoxan-3-yl}oxidanesulfonic acidFormula:
C35H60O14SSmiles:
COC1C(O)COC(OCCC(C=CC(C)C2C(O)C(O)C3C2(C)CCC2C4(C)CCC(O)CC4C(O)C(O)C23O)C(C)C)C1OS(=O)(=O)OAglycone:
CC(C)C(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)C(O)C12O)CCO.O=S(=O)(O)OSugarmoiety:
COC1C(O)COC(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.94 |
| AlogP: | 0.8 | Num_rotatable_bonds: | 11 |
| MolWt: | 736.92 | Num_heavy_atoms: | 50 |
| TPSA: | 232.9 | 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 |
AD58732
Formula: C29H50O7
Smiles:
CC(C)C(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)C(O)C12O)CCO| HBA: | 7 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.93 |
| AlogP: | 1.85 | Num_rotatable_bonds: | 6 |
| MolWt: | 510.71 | Num_heavy_atoms: | 36 |
| TPSA: | 141.61 | NumAromaticRings: | 0 |
