Glycoside
GD141006
Name:
6-(6-{[2-({6-[7'-acetyl-6'-methyl-7-(propanoyloxy)-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl}oxy)-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxan]-4'-oloxy)-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoateFormula:
C62H86O32Cl2Smiles:
CCC(=O)OC1C(OC2OC(COC)C(OC3OC(C)C(OC)C(OC4CC5(C)OC6(CC(O)C(OC7CC(O)C(OC(=O)c8c(C)c(Cl)c(O)c(Cl)c8OC)C(C)O7)C(C)O6)OC5C(C)O4)C3O)C(O)C2OC)OCC2OC3(OC21)OC(C)C(O)(C(C)=O)C1OCOC13Aglycone:
CC1OC2(CC(O)C1O)OC1C(C)OC(O)CC1(C)O2.CCC(=O)OC1C(O)OCC2OC3(OC21)OC(C)C(O)(C(C)=O)C1OCOC13.COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)OSugarmoiety:
CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 11 |
| HBD: | 6 | FractionCSP3: | 0.85 |
| AlogP: | 0.81 | Num_rotatable_bonds: | 18 |
| MolWt: | 1390.22 | Num_heavy_atoms: | 94 |
| TPSA: | 384.88 | NumAromaticRings: | 1 |
Unique Aglycone
AD01435
Formula: C11H8O4Cl2
Smiles:
COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 2 |
| MolWt: | 251.06 | Num_heavy_atoms: | 15 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD23887
Formula: C13H22O7
Smiles:
CC1OC2(CC(O)C1O)OC1C(C)OC(O)CC1(C)O2| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.53 | Num_rotatable_bonds: | 0 |
| MolWt: | 290.31 | Num_heavy_atoms: | 20 |
| TPSA: | 97.61 | NumAromaticRings: | 0 |
AD56838
Formula: C17H24O11
Smiles:
CCC(=O)OC1C(O)OCC2OC3(OC21)OC(C)C(O)(C(C)=O)C1OCOC13| HBA: | 11 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.88 |
| AlogP: | -1.43 | Num_rotatable_bonds: | 3 |
| MolWt: | 404.37 | Num_heavy_atoms: | 28 |
| TPSA: | 139.21 | NumAromaticRings: | 0 |
