Glycoside
...
GD006810

Name:
None

Formula:
C56H78O21N3S4I

Smiles:
CCNC1COC(OC2C(O[C@@H]3C#CC=CC#C[C@@](C)(O)C(=CCSSSC)C3=C(NC(=O)OC)C(C)=O)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC

Aglycone:
CCNC1COC(O)CC1OC.COC(=O)NC(C(C)=O)=C1C(=CCSSSC)C(C)(O)C#CC=CC#CC1O.COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1O

Other Identifiers

Properties
HBA: 24 RingCount: 6
HBD: 8 FractionCSP3: 0.66
AlogP: 3.83 Num_rotatable_bonds: 23
MolWt: 1384.41 Num_heavy_atoms: 85
TPSA: 308.44 NumAromaticRings: 1

Unique Aglycone
AD01087
Formula: C8H17O3N

Smiles:
CCNC1COC(O)CC1OC
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 1.0
AlogP: -0.28 Num_rotatable_bonds: 3
MolWt: 175.23 Num_heavy_atoms: 12
TPSA: 50.72 NumAromaticRings: 0
AD01089
Formula: C16H22O7NSI

Smiles:
COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC
HBA: 8 RingCount: 2
HBD: 4 FractionCSP3: 0.56
AlogP: 1.95 Num_rotatable_bonds: 5
MolWt: 499.32 Num_heavy_atoms: 26
TPSA: 120.47 NumAromaticRings: 1
AD05592
Formula: C19H21O5NS3

Smiles:
COC(=O)NC(C(C)=O)=C1C(=CCSSSC)C(C)(O)C#CC=CC#CC1O
HBA: 6 RingCount: 1
HBD: 3 FractionCSP3: 0.37
AlogP: 2.46 Num_rotatable_bonds: 6
MolWt: 439.58 Num_heavy_atoms: 28
TPSA: 95.86 NumAromaticRings: 0

Sugarmoiety
SD00307

CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1O