Glycoside
...
GD029152

Name:
None

Formula:
C99H99O35N11Cl2S2

Smiles:
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C[C@@H]2NC(=O)C(n4cc(CN5C(=O)C(SC[C@@H]6O[C@@H]7OC(C)(C)O[C@H]7[C@@H]7OC(C)(C)O[C@H]67)=C(SC[C@@H]6O[C@@H]7OC(C)(C)O[C@H]7[C@@H]7OC(C)(C)O[C@H]67)C5=O)nn4)c4ccc(O)c(c4)Oc4cc(O)cc(c4)[C@H](NC2=O)C(=O)N[C@H]3C(O)N[C@@H]2C(=O)N[C@H]1C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1-c1cc2ccc1O

Aglycone:
CC1(C)OC2OC(CSC3=C(SCC4OC5OC(C)(C)OC5C5OC(C)(C)OC45)C(=O)N(Cc4cn(C5C(=O)NC6Cc7ccc(c(Cl)c7)Oc7cc8cc(c7O)Oc7ccc(cc7Cl)C(O)C7NC(=O)C(NC(O)C8NC(=O)C(NC6=O)c6cc(O)cc(c6)Oc6cc5ccc6O)c5ccc(O)c(c5)-c5c(O)cc(O)cc5C(C(=O)O)NC7=O)nn4)C3=O)C3OC(C)(C)OC3C2O1

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

Other Identifiers

Properties
HBA: 46 RingCount: 22
HBD: 18 FractionCSP3: 0.43
AlogP: 5.27 Num_rotatable_bonds: 14
MolWt: 2113.94 Num_heavy_atoms: 147
TPSA: 632.77 NumAromaticRings: 8

Unique Aglycone
AD18998
Formula: C91H86O30N10Cl2S2

Smiles:
CC1(C)OC2OC(CSC3=C(SCC4OC5OC(C)(C)OC5C5OC(C)(C)OC45)C(=O)N(Cc4cn(C5C(=O)NC6Cc7ccc(c(Cl)c7)Oc7cc8cc(c7O)Oc7ccc(cc7Cl)C(O)C7NC(=O)C(NC(O)C8NC(=O)C(NC6=O)c6cc(O)cc(c6)Oc6cc5ccc6O)c5ccc(O)c(c5)-c5c(O)cc(O)cc5C(C(=O)O)NC7=O)nn4)C3=O)C3OC(C)(C)OC3C2O1
HBA: 40 RingCount: 21
HBD: 15 FractionCSP3: 0.39
AlogP: 7.3 Num_rotatable_bonds: 10
MolWt: 1910.75 Num_heavy_atoms: 133
TPSA: 544.75 NumAromaticRings: 8

Sugarmoiety
SD00014

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