Glycoside
GD133500
Name:
NoneFormula:
C48H72O15N7S4Smiles:
CC(C)OC1C(OC2OC=C3C(=O)OC4CCC(CO)C4CSSC4C5CC6CC(CCC2(C=CCSS5)C3C=CC2=C(NC(=[NH2+])NCCCO)C(C(=O)O)=CN(C2)C4CO)NC(=N)N6)OC(CO)C(O)C1(O)OAglycone:
N=C1NC2CCC34C=CCSSC(CC(C2)N1)C1SSCC2C(CO)CCC2OC(=O)C(=COC3O)C4C=CC2=C(NC(=[NH2+])NCCCO)C(C(=O)O)=CN(C2)C1COSugarmoiety:
CC(C)OC1C(O)OC(CO)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.71 |
| AlogP: | -1.02 | Num_rotatable_bonds: | 12 |
| MolWt: | 1115.41 | Num_heavy_atoms: | 74 |
| TPSA: | 342.93 | NumAromaticRings: | 0 |
Unique Aglycone
AD50765
Formula: C39H56O9N7S4
Smiles:
N=C1NC2CCC34C=CCSSC(CC(C2)N1)C1SSCC2C(CO)CCC2OC(=O)C(=COC3O)C4C=CC2=C(NC(=[NH2+])NCCCO)C(C(=O)O)=CN(C2)C1CO| HBA: | 16 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.64 |
| AlogP: | 0.41 | Num_rotatable_bonds: | 7 |
| MolWt: | 895.18 | Num_heavy_atoms: | 59 |
| TPSA: | 254.55 | NumAromaticRings: | 0 |
