Glycoside
GD139981
Name:
({5-[(6-{3,3b,5,7-tetrahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2-methylheptan-3-yl)oxy]-4-hydroxy-3-methoxyoxolan-2-yl}methoxy)sulfonic acidFormula:
C33H58O12SSmiles:
COC1C(COS(=O)(=O)O)OC(OC(CCC(C)C2CC(O)C3C2(C)CCC2C4(C)CCC(O)CC4C(O)CC23O)C(C)C)C1OAglycone:
CC(C)C(O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O.COS(=O)(=O)OSugarmoiety:
COC1C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 1.0 |
| AlogP: | 2.44 | Num_rotatable_bonds: | 11 |
| MolWt: | 678.88 | Num_heavy_atoms: | 46 |
| TPSA: | 192.44 | 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 |
AD04465
Formula: C27H48O5
Smiles:
CC(C)C(O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O| HBA: | 5 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 1.0 |
| AlogP: | 3.5 | Num_rotatable_bonds: | 5 |
| MolWt: | 452.68 | Num_heavy_atoms: | 32 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
