Glycoside
GD133225
Name:
[2-(acetyloxy)-5-{[hydroxy({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy})phosphoryl]oxy}-9a,11a-dimethyl-1-(6-methylheptan-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acidFormula:
C43H69O19PSSmiles:
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(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
CC(=O)OC1CC2C3CC(OP(=O)(O)O)C4CC(OS(=O)(=O)O)CCC4(C)C3CCC2(C)C1C(C)CCCC(C)C.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.88 |
| AlogP: | 6.03 | Num_rotatable_bonds: | 17 |
| MolWt: | 953.05 | Num_heavy_atoms: | 64 |
| TPSA: | 260.09 | 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 |
