Glycoside
GD022529
Name:
NoneFormula:
C42H75O13N7SSmiles:
CCCCCCCCCCCCCCC[C@H](NC(=O)[C@H](N)CCCSC)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@H](O)[C@H]1O)[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1OAglycone:
CCCCCCCCCCCCCCCC(NC(=O)C(N)CCCSC)C(=O)NCCCNC(CO)C(=O)O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
NCC1OC(OOC2OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 3 |
| HBD: | 13 | FractionCSP3: | 0.83 |
| AlogP: | -0.07 | Num_rotatable_bonds: | 33 |
| MolWt: | 918.17 | Num_heavy_atoms: | 63 |
| TPSA: | 323.04 | NumAromaticRings: | 1 |
Unique Aglycone
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD15259
Formula: C29H58O5N4S
Smiles:
CCCCCCCCCCCCCCCC(NC(=O)C(N)CCCSC)C(=O)NCCCNC(CO)C(=O)O| HBA: | 9 | RingCount: | 0 |
| HBD: | 7 | FractionCSP3: | 0.9 |
| AlogP: | 3.96 | Num_rotatable_bonds: | 28 |
| MolWt: | 574.87 | Num_heavy_atoms: | 39 |
| TPSA: | 153.78 | NumAromaticRings: | 0 |
