Glycoside
...
GD125790

Name:
3-[1,3-bis(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]sulfanyl}propoxy)-2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]sulfanyl}propoxy)methyl]propan-2-yl]-1-(2-{bis[2-({[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-4,5-dihydroxy-3-methyloxan-2-yl)methyl]carbamothioyl}amino)ethyl]amino}ethyl)thiourea

Formula:
C86H155O51N7S6

Smiles:
COC1OC(CO)C(OC2OC(CNC(S)=NCCN(CCN=C(S)NCC3OC(OC4C(CO)OC(OC)C(O)C4O)C(O)C(O)C3C)CCN=C(S)NC(COCCCSC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)(COCCCSC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)COCCCSC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(C)C(O)C2O)C(O)C1O

Aglycone:
CNC(S)=NCCN(CCN=C(S)NC)CCN=C(S)NC(COCCCS)(COCCCS)COCCCS

Sugarmoiety:
COC1OC(CO)C(OC2OC(O)C(C)C(O)C2O)C(O)C1O.COC1OC(CO)C(OC2OC(O)C(C)C(O)C2O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 58 RingCount: 10
HBD: 34 FractionCSP3: 0.97
AlogP: -17.95 Num_rotatable_bonds: 55
MolWt: 2295.59 Num_heavy_atoms: 150
TPSA: 888.14 NumAromaticRings: 0

Unique Aglycone
AD46828
Formula: C24H51O3N7S6

Smiles:
CNC(S)=NCCN(CCN=C(S)NC)CCN=C(S)NC(COCCCS)(COCCCS)COCCCS
HBA: 10 RingCount: 0
HBD: 3 FractionCSP3: 0.88
AlogP: 1.92 Num_rotatable_bonds: 25
MolWt: 678.12 Num_heavy_atoms: 40
TPSA: 104.1 NumAromaticRings: 0

Sugarmoiety
SD06531

COC1OC(CO)C(OC2OC(O)C(C)C(O)C2O)C(O)C1O.COC1OC(CO)C(OC2OC(O)C(C)C(O)C2O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O