Glycoside
GD121933
Name:
({6-[(6-{2,3,3b,5,7-pentahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-3-(propan-2-yl)heptyl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acidFormula:
C35H62O14SSmiles:
CC(C)C(CCOC1OC(COS(=O)(=O)O)C(O)C(O)C1O)CCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12OAglycone:
CC(C)C(CCO)CCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O.COS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 1.0 |
| AlogP: | 0.76 | Num_rotatable_bonds: | 12 |
| MolWt: | 738.93 | Num_heavy_atoms: | 50 |
| TPSA: | 243.9 | NumAromaticRings: | 0 |
Unique Aglycone
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD00818
Formula: C29H52O6
Smiles:
CC(C)C(CCO)CCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O| HBA: | 6 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 1.0 |
| AlogP: | 3.1 | Num_rotatable_bonds: | 7 |
| MolWt: | 496.73 | Num_heavy_atoms: | 35 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
