Glycoside
GD121599
Name:
12a-cyclohexyl-11-hydroxy-2,9-bis(hydroxymethyl)-12-({2-[(1H-imidazol-4-yl)methyl]-5-oxopyrrolidin-3-yl}methyl)-2,6a,6b,9-tetramethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidFormula:
C49H75O11N3Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(CC6CC(O)=NC6Cc6cnc[nH]6)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(CC6CC(O)=NC6Cc6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.86 |
| AlogP: | 5.1 | Num_rotatable_bonds: | 10 |
| MolWt: | 882.15 | Num_heavy_atoms: | 63 |
| TPSA: | 238.41 | NumAromaticRings: | 1 |
Unique Aglycone
AD48962
Formula: C44H67O7N3
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(CC6CC(O)=NC6Cc6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 10 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.84 |
| AlogP: | 6.64 | Num_rotatable_bonds: | 8 |
| MolWt: | 750.03 | Num_heavy_atoms: | 54 |
| TPSA: | 179.49 | NumAromaticRings: | 1 |
