Glycoside
GD117650
Name:
31-(2-hydroxyethyl)-6,17-bis(hydroxymethyl)-6,12,13,17,33-pentamethyl-25-[(methylamino)methyl]-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-20-oxaheptacyclo[17.12.3.0³,¹².0â´,â¹.0¹³,³².0¹â¶,³³.0²²,²â·]tetratriaconta-2,22,24,26-tetraen-29-yne-9-carboxylic acidFormula:
C50H73O11NSmiles:
CNCc1ccc2c(c1)CC#CC(CCO)C1C=C3C4CC(C)(CO)CCC4(C(=O)O)CCC3(C)C3(C)CCC4C(C)(CO)C(OC5OCC(O)C(O)C5O)C(CC4(C)C13)OC2Aglycone:
CNCc1ccc2c(c1)CC#CC(CCO)C1C=C3C4CC(C)(CO)CCC4(C(=O)O)CCC3(C)C3(C)CCC4C(C)(CO)C(O)C(CC4(C)C13)OC2Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.78 |
| AlogP: | 4.34 | Num_rotatable_bonds: | 9 |
| MolWt: | 864.13 | Num_heavy_atoms: | 62 |
| TPSA: | 198.4 | NumAromaticRings: | 1 |
Unique Aglycone
AD46940
Formula: C45H65O7N
Smiles:
CNCc1ccc2c(c1)CC#CC(CCO)C1C=C3C4CC(C)(CO)CCC4(C(=O)O)CCC3(C)C3(C)CCC4C(C)(CO)C(O)C(CC4(C)C13)OC2| HBA: | 8 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.76 |
| AlogP: | 5.88 | Num_rotatable_bonds: | 7 |
| MolWt: | 732.02 | Num_heavy_atoms: | 53 |
| TPSA: | 139.48 | NumAromaticRings: | 1 |
