Glycoside
GD135705
Name:
NoneFormula:
C49H72O15N7S2Smiles:
CC(C)OC1C(OC2OC=C3C(=O)OC4CCC(CO)C4CSSC4C(CCNC(N)=[NH2+])C#CC(=CC5=C(NC(=N)NCCCO)C(C(=O)O)=CN(C5)C4CO)C3C2C=C2CCCC2)OC(CO)C(O)C1(O)OAglycone:
N=C(NCCCO)NC1=C2C=C3C#CC(CCNC(N)=[NH2+])C(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: | 22 | RingCount: | 7 |
| HBD: | 16 | FractionCSP3: | 0.67 |
| AlogP: | -1.77 | Num_rotatable_bonds: | 16 |
| MolWt: | 1063.28 | Num_heavy_atoms: | 73 |
| TPSA: | 356.92 | NumAromaticRings: | 0 |
Unique Aglycone
AD54868
Formula: C40H56O9N7S2
Smiles:
N=C(NCCCO)NC1=C2C=C3C#CC(CCNC(N)=[NH2+])C(SSCC4C(CO)CCC4OC(=O)C4=COC(O)C(C=C5CCCC5)C34)C(CO)N(C=C1C(=O)O)C2| HBA: | 16 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.6 |
| AlogP: | -0.35 | Num_rotatable_bonds: | 11 |
| MolWt: | 843.06 | Num_heavy_atoms: | 58 |
| TPSA: | 268.54 | NumAromaticRings: | 0 |
