Glycoside
GD138967
Name:
3-{[6-(2-azaniumylethoxy)-3,4-dihydroxy-5-{[22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.0²,¹³.0â´,¹².0â¶,¹â°.0¹â·,²â·.0¹â¹,²â´]nonacosa-1(16),4(12),5,10,17(27),19,21,23,28-nonaen-28-yl]peroxy}oxan-2-yl]methoxy}-3-oxopropanoateFormula:
C40H45O15NSmiles:
CC(C)Cc1c2c(cc3c1OC1c4cc(OOC5C(OCCN)OC(COC(=O)CC(=O)O)C(O)C5O)c5c(c4OCC31)Cc1ccc(O)cc1CC5)OCO2Aglycone:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)c5c(c4OCC31)Cc1ccc(O)cc1CC5)OCO2.COC(=O)CC(=O)OSugarmoiety:
NCCOC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | 2.74 | Num_rotatable_bonds: | 12 |
| MolWt: | 779.79 | Num_heavy_atoms: | 56 |
| TPSA: | 224.15 | NumAromaticRings: | 3 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD56058
Formula: C29H28O7
Smiles:
CC(C)Cc1c2c(cc3c1OC1c4cc(OO)c5c(c4OCC31)Cc1ccc(O)cc1CC5)OCO2| HBA: | 7 | RingCount: | 7 |
| HBD: | 2 | FractionCSP3: | 0.38 |
| AlogP: | 5.47 | Num_rotatable_bonds: | 3 |
| MolWt: | 488.54 | Num_heavy_atoms: | 36 |
| TPSA: | 86.61 | NumAromaticRings: | 3 |
