Glycoside
GD004188
Name:
NoneFormula:
C58H79O17N10S3ISmiles:
C[C@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)N[C@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@H]([C@H](C)O)C(=O)N1Aglycone:
CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CCS)C(=O)NC(Cc2ccc(O)c(I)c2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 6 |
| HBD: | 19 | FractionCSP3: | 0.52 |
| AlogP: | -2.41 | Num_rotatable_bonds: | 23 |
| MolWt: | 1411.43 | Num_heavy_atoms: | 89 |
| TPSA: | 445.68 | NumAromaticRings: | 4 |
Unique Aglycone
AD03696
Formula: C52H69O12N10S3I
Smiles:
CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CCS)C(=O)NC(Cc2ccc(O)c(I)c2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1| HBA: | 22 | RingCount: | 5 |
| HBD: | 15 | FractionCSP3: | 0.46 |
| AlogP: | -0.02 | Num_rotatable_bonds: | 20 |
| MolWt: | 1249.29 | Num_heavy_atoms: | 78 |
| TPSA: | 355.53 | NumAromaticRings: | 4 |
