Glycoside
...
GD033231

Name:
None

Formula:
C107H127O29N11Cl2S2

Smiles:
CCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)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:
CCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)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: 0.48
AlogP: 12.38 Num_rotatable_bonds: 44
MolWt: 2142.26 Num_heavy_atoms: 149
TPSA: 577.39 NumAromaticRings: 8

Unique Aglycone
AD21229
Formula: C99H114O24N10Cl2S2

Smiles:
CCCCCCCCCCCCSC1=C(SCCCCCCCCCCCC)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: 0.44
AlogP: 14.41 Num_rotatable_bonds: 40
MolWt: 1939.07 Num_heavy_atoms: 135
TPSA: 489.37 NumAromaticRings: 8

Sugarmoiety
SD00014

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