Glycoside
GD140935
Name:
(5-{[3,4-dihydroxy-6-methyl-5-(sulfooxy)oxan-2-yl]oxy}-9a,11a-dimethyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl)oxidanesulfonic acidFormula:
C25H38O13S2Smiles:
CC1OC(OC2CC3C(=CCC4(C)C(=O)CCC34)C3(C)CCC(OS(=O)(=O)O)CC23)C(O)C(O)C1OS(=O)(=O)OAglycone:
CC12CCC(OS(=O)(=O)O)CC1C(O)CC1C2=CCC2(C)C(=O)CCC12.O=S(=O)(O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.88 |
| AlogP: | 1.36 | Num_rotatable_bonds: | 6 |
| MolWt: | 610.7 | Num_heavy_atoms: | 40 |
| TPSA: | 203.19 | 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 |
AD56817
Formula: C19H28O6S
Smiles:
CC12CCC(OS(=O)(=O)O)CC1C(O)CC1C2=CCC2(C)C(=O)CCC12| HBA: | 6 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.84 |
| AlogP: | 2.68 | Num_rotatable_bonds: | 2 |
| MolWt: | 384.49 | Num_heavy_atoms: | 26 |
| TPSA: | 100.9 | NumAromaticRings: | 0 |
