Glycoside
GD149309
Name:
20-hydroxy-7,22-bis(hydroxymethyl)-18-{2-[(1H-imidazol-4-yl)methyl]-5-oxopyrrolidin-3-yl}-7,22,26,27-tetramethyl-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[17.7.1.0â´,¹³.0âµ,¹â°.0¹³,²â¶.0²³,²â·]heptacos-3-en-16-yne-10-carboxylic acidFormula:
C47H67O11N3Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5CC(O)=NC5Cc5cnc[nH]5)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56CAglycone:
CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5CC(O)=NC5Cc5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.81 |
| AlogP: | 3.54 | Num_rotatable_bonds: | 8 |
| MolWt: | 850.06 | Num_heavy_atoms: | 61 |
| TPSA: | 238.41 | NumAromaticRings: | 1 |
Unique Aglycone
AD59713
Formula: C42H59O7N3
Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5CC(O)=NC5Cc5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C| HBA: | 10 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.79 |
| AlogP: | 5.08 | Num_rotatable_bonds: | 6 |
| MolWt: | 717.95 | Num_heavy_atoms: | 52 |
| TPSA: | 179.49 | NumAromaticRings: | 1 |
