Glycoside
...
GD012510

Name:
None

Formula:
C99H111O29N11Cl2S2

Smiles:
CCCCCCCCSC1=C(SCCCCCCCC)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:
CCCCCCCCSC1=C(SCCCCCCCC)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: 0.43
AlogP: 9.26 Num_rotatable_bonds: 36
MolWt: 2030.04 Num_heavy_atoms: 141
TPSA: 577.39 NumAromaticRings: 8

Unique Aglycone
AD09422
Formula: C91H98O24N10Cl2S2

Smiles:
CCCCCCCCSC1=C(SCCCCCCCC)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: 0.39
AlogP: 11.29 Num_rotatable_bonds: 32
MolWt: 1826.85 Num_heavy_atoms: 127
TPSA: 489.37 NumAromaticRings: 8

Sugarmoiety
SD00014

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