Glycoside
...
GD029157

Name:
None

Formula:
C89H91O29N11Cl2S2

Smiles:
CCCSC1=C(SCCC)C(=O)N(CCOCCOCCOCCOCc2cn(C3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(O)[C@H]6NC(=O)[C@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)C1=O

Aglycone:
CCCSC1=C(SCCC)C(=O)N(CCOCCOCCOCCOCc2cn(C3C(=O)NC4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)C(O)C5NC(=O)C(NC(O)C6NC(=O)C(NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3C(C(=O)O)NC5=O)nn2)C1=O

Sugarmoiety:
CC(=O)NC1C(O)OC(CO)C(O)C1O

Other Identifiers

Properties
HBA: 40 RingCount: 16
HBD: 18 FractionCSP3: 0.37
AlogP: 5.36 Num_rotatable_bonds: 26
MolWt: 1889.77 Num_heavy_atoms: 131
TPSA: 577.39 NumAromaticRings: 8

Unique Aglycone
AD19002
Formula: C81H78O24N10Cl2S2

Smiles:
CCCSC1=C(SCCC)C(=O)N(CCOCCOCCOCCOCc2cn(C3C(=O)NC4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)C(O)C5NC(=O)C(NC(O)C6NC(=O)C(NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3C(C(=O)O)NC5=O)nn2)C1=O
HBA: 34 RingCount: 15
HBD: 15 FractionCSP3: 0.32
AlogP: 7.39 Num_rotatable_bonds: 22
MolWt: 1686.58 Num_heavy_atoms: 117
TPSA: 489.37 NumAromaticRings: 8

Sugarmoiety
SD00014

CC(=O)NC1C(O)OC(CO)C(O)C1O