Glycoside
GD122016
Name:
NoneFormula:
C43H65O15N4S2Smiles:
CC(C)OC1C(OC2OC=C3C(=O)OC4CCC(CO)C4CSSCC(CO)N4C=C(C(=O)O)C(NC(=[NH2+])NCCCO)=C(C=CC3C2C=C2CCCC2)C4)OC(CO)C(O)C1(O)OAglycone:
[NH2+]=C(NCCCO)NC1=C2C=CC3C(=COC(O)C3C=C3CCCC3)C(=O)OC3CCC(CO)C3CSSCC(CO)N(C=C1C(=O)O)C2Sugarmoiety:
CC(C)OC1C(O)OC(CO)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.7 |
| AlogP: | -1.01 | Num_rotatable_bonds: | 13 |
| MolWt: | 942.14 | Num_heavy_atoms: | 64 |
| TPSA: | 295.02 | NumAromaticRings: | 0 |
Unique Aglycone
AD49145
Formula: C34H49O9N4S2
Smiles:
[NH2+]=C(NCCCO)NC1=C2C=CC3C(=COC(O)C3C=C3CCCC3)C(=O)OC3CCC(CO)C3CSSCC(CO)N(C=C1C(=O)O)C2| HBA: | 13 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.62 |
| AlogP: | 0.41 | Num_rotatable_bonds: | 8 |
| MolWt: | 721.92 | Num_heavy_atoms: | 49 |
| TPSA: | 206.64 | NumAromaticRings: | 0 |
