Glycoside
GD116345
Name:
[6-({2,3,3b,5-tetrahydroxy-1-[7-hydroxy-5-(propan-2-yl)hept-5-en-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxidanesulfonic acidFormula:
C34H58O13SSmiles:
CC(C)C(=CCO)CCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(OS(=O)(=O)O)C(O)C4O)CC3C(O)CC12OAglycone:
CC(C)C(=CCO)CCC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O.O=S(=O)(O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.94 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 10 |
| MolWt: | 706.89 | Num_heavy_atoms: | 48 |
| TPSA: | 223.67 | 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 |
AD46180
Formula: C29H50O6
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: | 0.93 |
| AlogP: | 3.02 | Num_rotatable_bonds: | 6 |
| MolWt: | 494.71 | Num_heavy_atoms: | 35 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
