Glycoside
GD131020
Name:
9-hydroxy-7,18-bis(hydroxymethyl)-10-({2-[(1H-imidazol-4-yl)methyl]-5-oxopyrrolidin-3-yl}methyl)-2,3,7,11,18-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[14.7.2.0²,¹âµ.0³,¹².0â¶,¹¹.0²â°,²âµ]pentacos-14-ene-25-carboxylic acidFormula:
C47H71O11N3Smiles:
CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5CC(O)=NC5Cc5cnc[nH]5)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC2(C)C13CAglycone:
CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5CC(O)=NC5Cc5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC2(C)C13CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.85 |
| AlogP: | 4.18 | Num_rotatable_bonds: | 9 |
| MolWt: | 854.1 | Num_heavy_atoms: | 61 |
| TPSA: | 238.41 | NumAromaticRings: | 1 |
Unique Aglycone
AD53095
Formula: C42H63O7N3
Smiles:
CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5CC(O)=NC5Cc5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC2(C)C13C| HBA: | 10 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.83 |
| AlogP: | 5.71 | Num_rotatable_bonds: | 7 |
| MolWt: | 721.98 | Num_heavy_atoms: | 52 |
| TPSA: | 179.49 | NumAromaticRings: | 1 |
