Glycoside
...
GD137871

Name:
None

Formula:
C42H60O16N5S2

Smiles:
C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OC(CO)NC)OC=C2C(=O)OC3CCC(CO)C3CSSC3CC#CC(=CC4=C(NC(=[NH2+])NCCCO)C(C(=O)O)=CN(C4)C3CO)C21

Aglycone:
C=CC1C(O)OC=C2C(=O)OC3CCC(CO)C3CSSC3CC#CC(=CC4=C(NC(=[NH2+])NCCCO)C(C(=O)O)=CN(C4)C3CO)C21.CNC(O)CO

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

Other Identifiers

Properties
HBA: 21 RingCount: 6
HBD: 14 FractionCSP3: 0.64
AlogP: -4.05 Num_rotatable_bonds: 15
MolWt: 955.09 Num_heavy_atoms: 65
TPSA: 327.28 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
AD51553
Formula: C33H43O9N4S2

Smiles:
C=CC1C(O)OC=C2C(=O)OC3CCC(CO)C3CSSC3CC#CC(=CC4=C(NC(=[NH2+])NCCCO)C(C(=O)O)=CN(C4)C3CO)C21
HBA: 13 RingCount: 5
HBD: 9 FractionCSP3: 0.55
AlogP: -0.76 Num_rotatable_bonds: 8
MolWt: 703.86 Num_heavy_atoms: 48
TPSA: 206.64 NumAromaticRings: 0

Sugarmoiety
SD04501

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