Glycoside
GD118603
Name:
({5-[(6-{3,3b,5,7-tetrahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2-methylheptan-3-yl)oxy]-4-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-3-hydroxyoxolan-2-yl}methoxy)sulfonic acidFormula:
C38H66O16SSmiles:
COC1C(OC2C(OC(CCC(C)C3CC(O)C4C3(C)CCC3C5(C)CCC(O)CC5C(O)CC34O)C(C)C)OC(COS(=O)(=O)O)C2O)OCC(O)C1OAglycone:
CC(C)C(O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O.COS(=O)(=O)OSugarmoiety:
COC1C(OC2C(O)OC(O)C2O)OCC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 1.0 |
| AlogP: | 0.9 | Num_rotatable_bonds: | 13 |
| MolWt: | 811.0 | Num_heavy_atoms: | 55 |
| TPSA: | 251.36 | 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 |
