Glycoside
GD146829
Name:
[2-(acetyloxy)-5-{[({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)(hydroxy)phosphoryl]oxy}-9a,11a-dimethyl-1-(6-methylheptan-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acidFormula:
C37H63O16PSSmiles:
CC(=O)OCC1OC(OP(=O)(O)OC2CC3C(CCC4(C)C3CC(OC(C)=O)C4C(C)CCCC(C)C)C3(C)CCC(OS(=O)(=O)O)CC23)C(O)C(O)C1OAglycone:
CC(=O)OC1CC2C3CC(OP(=O)(O)O)C4CC(OS(=O)(=O)O)CCC4(C)C3CCC2(C)C1C(C)CCCC(C)C.COC(C)=OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.95 |
| AlogP: | 4.32 | Num_rotatable_bonds: | 14 |
| MolWt: | 826.94 | Num_heavy_atoms: | 55 |
| TPSA: | 241.88 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD03697
Formula: C29H51O10PS
Smiles:
CC(=O)OC1CC2C3CC(OP(=O)(O)O)C4CC(OS(=O)(=O)O)CCC4(C)C3CCC2(C)C1C(C)CCCC(C)C| HBA: | 10 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.97 |
| AlogP: | 5.93 | Num_rotatable_bonds: | 10 |
| MolWt: | 622.76 | Num_heavy_atoms: | 41 |
| TPSA: | 156.66 | NumAromaticRings: | 0 |
