Glycoside
...
GD125523

Name:
None

Formula:
C48H73O16N8S4

Smiles:
CNC(CO)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)O

Aglycone:
CNC(O)CO.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

Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1O

Other Identifiers

Properties
HBA: 24 RingCount: 8
HBD: 17 FractionCSP3: 0.71
AlogP: -2.89 Num_rotatable_bonds: 14
MolWt: 1146.42 Num_heavy_atoms: 76
TPSA: 375.19 NumAromaticRings: 0

Unique Aglycone
AD45413
Formula: C3H9O2N

Smiles:
CNC(O)CO
HBA: 3 RingCount: 0
HBD: 3 FractionCSP3: 1.0
AlogP: -1.48 Num_rotatable_bonds: 2
MolWt: 91.11 Num_heavy_atoms: 6
TPSA: 52.49 NumAromaticRings: 0
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

Sugarmoiety
SD04501

OCC1OC(O)C(O)C(O)(O)C1O