Glycoside
GD139422
Name:
NoneFormula:
C46H65O15N4S2Smiles:
CC(C)OC1C(OC2OC=C3C(=O)OC4CCC(CO)C4CSSC4CC#CC(=CC5=C(NC(=[NH2+])NCCCO)C(C(=O)O)=CN(C5)C4CO)C3C2C=C2CCCC2)OC(CO)C(O)C1(O)OAglycone:
[NH2+]=C(NCCCO)NC1=C2C=C3C#CCC(SSCC4C(CO)CCC4OC(=O)C4=COC(O)C(C=C5CCCC5)C34)C(CO)N(C=C1C(=O)O)C2Sugarmoiety:
CC(C)OC1C(O)OC(CO)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.67 |
| AlogP: | -0.87 | Num_rotatable_bonds: | 13 |
| MolWt: | 978.17 | Num_heavy_atoms: | 67 |
| TPSA: | 295.02 | NumAromaticRings: | 0 |
Unique Aglycone
AD56219
Formula: C37H49O9N4S2
Smiles:
[NH2+]=C(NCCCO)NC1=C2C=C3C#CCC(SSCC4C(CO)CCC4OC(=O)C4=COC(O)C(C=C5CCCC5)C34)C(CO)N(C=C1C(=O)O)C2| HBA: | 13 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.59 |
| AlogP: | 0.55 | Num_rotatable_bonds: | 8 |
| MolWt: | 757.95 | Num_heavy_atoms: | 52 |
| TPSA: | 206.64 | NumAromaticRings: | 0 |
