Glycoside
GD131999
Name:
19-hydroxy-8,17-bis(hydroxymethyl)-20-({2-[(1H-imidazol-4-yl)methyl]-5-oxopyrrolidin-3-yl}methyl)-1,2,8,15,17-pentamethyl-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-22-azahexacyclo[12.10.0.0²,¹¹.0âµ,¹â°.0¹âµ,²â°.0¹â¶,²³]tetracos-11-ene-5-carboxylic acidFormula:
C45H68O11N4Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC3NCC5(CC6CC(O)=NC6Cc6cnc[nH]6)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C3C45C)C2C1Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC3NCC5(CC6CC(O)=NC6Cc6cnc[nH]6)C(O)C(O)C(C)(CO)C3C45C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.84 |
| AlogP: | 2.49 | Num_rotatable_bonds: | 9 |
| MolWt: | 841.06 | Num_heavy_atoms: | 60 |
| TPSA: | 250.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD53450
Formula: C40H60O7N4
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC3NCC5(CC6CC(O)=NC6Cc6cnc[nH]6)C(O)C(O)C(C)(CO)C3C45C)C2C1| HBA: | 11 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.82 |
| AlogP: | 4.03 | Num_rotatable_bonds: | 7 |
| MolWt: | 708.94 | Num_heavy_atoms: | 51 |
| TPSA: | 191.52 | NumAromaticRings: | 1 |
