Glycoside
GD136746
Name:
[3,4,5-tris(acetyloxy)-6-[(1,4,6,7-tetrahydroxy-5,8-dioxo-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-5,8-dihydronaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetateFormula:
C38H42O24S2Smiles:
CC(=O)OCC1OC(Sc2c(O)c3c(c(O)c2SC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)C(O)=C(O)C3=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.COC(C)=O.O=C1C(O)=C(O)C(=O)c2c(O)c(S)c(S)c(O)c21Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.53 |
| AlogP: | 1.15 | Num_rotatable_bonds: | 14 |
| MolWt: | 946.86 | Num_heavy_atoms: | 64 |
| TPSA: | 343.92 | NumAromaticRings: | 1 |
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 |
AD55275
Formula: C10H6O6S2
Smiles:
O=C1C(O)=C(O)C(=O)c2c(O)c(S)c(S)c(O)c21| HBA: | 6 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 0 |
| MolWt: | 286.29 | Num_heavy_atoms: | 18 |
| TPSA: | 115.06 | NumAromaticRings: | 1 |
