Glycoside
...
GD127095

Name:
None

Formula:
C50H75O16N8S4

Smiles:
CNC(CO)OC1C(OC2OC=C3C(=O)OC4CCC(CO)C4CSSC4C5CC6CC7(CCC(C7)C2(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=C1NC2CC3SSCC=CC4(C5CCC(C2)(C5)N1)C(O)OC=C1C(=O)OC2CCC(CO)C2CSSC3C(CO)N2C=C(C(=O)O)C(NC(=[NH2+])NCCCO)=C(C=CC14)C2

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

Other Identifiers

Properties
HBA: 24 RingCount: 9
HBD: 17 FractionCSP3: 0.72
AlogP: -2.5 Num_rotatable_bonds: 14
MolWt: 1172.46 Num_heavy_atoms: 78
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
AD51452
Formula: C41H58O9N7S4

Smiles:
N=C1NC2CC3SSCC=CC4(C5CCC(C2)(C5)N1)C(O)OC=C1C(=O)OC2CCC(CO)C2CSSC3C(CO)N2C=C(C(=O)O)C(NC(=[NH2+])NCCCO)=C(C=CC14)C2
HBA: 16 RingCount: 8
HBD: 12 FractionCSP3: 0.66
AlogP: 0.8 Num_rotatable_bonds: 7
MolWt: 921.22 Num_heavy_atoms: 61
TPSA: 254.55 NumAromaticRings: 0

Sugarmoiety
SD04501

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