Glycoside
GD144458
Name:
3,11,12,14-Tetrahydroxypregn-5-En-20-One; (3β,11α,12β,14β)-Form, 11-Ac, 3-O-[2,6-Dideoxy-3-O-Methyl-β-D-Arabino-Hexopyranosyl-(1->4)-2,6-Dideoxy-3-O-Methyl-β-D-Arabino-HeFormula:
C37H58O12Smiles:
COC1CC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4C(OC(C)=O)C(O)C4(C)C(C(C)=O)CCC54O)C3)CC2OC)OC(C)C1OAglycone:
CC(=O)OC1C2C(CC=C3CC(O)CCC32C)C2(O)CCC(C(C)=O)C2(C)C1OSugarmoiety:
COC1CC(OC2C(C)OC(O)CC2OC)OC(C)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.89 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 694.86 | Num_heavy_atoms: | 49 |
| TPSA: | 159.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD58057
Formula: C23H34O6
Smiles:
CC(=O)OC1C2C(CC=C3CC(O)CCC32C)C2(O)CCC(C(C)=O)C2(C)C1O| HBA: | 6 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | 2.14 | Num_rotatable_bonds: | 2 |
| MolWt: | 406.52 | Num_heavy_atoms: | 29 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
