Glycoside
...
GD036909

Name:
None

Formula:
C96H96O35N8Cl2S2

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@H](N4C(=O)C(SC[C@@H]5O[C@@H]6OC(C)(C)O[C@H]6[C@@H]6OC(C)(C)O[C@H]56)=C(SC[C@@H]5O[C@@H]6OC(C)(C)O[C@H]6[C@@H]6OC(C)(C)O[C@H]56)C4=O)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(C4C(=O)NC5Cc6ccc(c(Cl)c6)Oc6cc7cc(c6O)Oc6ccc(cc6Cl)C(O)C6NC(=O)C(NC(O)C7NC(=O)C(NC5=O)c5cc(O)cc(c5)Oc5cc4ccc5O)c4ccc(O)c(c4)-c4c(O)cc(O)cc4C(C(=O)O)NC6=O)C3=O)C3OC(C)(C)OC3C2O1

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

Other Identifiers

Properties
HBA: 43 RingCount: 21
HBD: 18 FractionCSP3: 0.44
AlogP: 5.63 Num_rotatable_bonds: 12
MolWt: 2032.86 Num_heavy_atoms: 141
TPSA: 602.06 NumAromaticRings: 7

Unique Aglycone
AD23269
Formula: C88H83O30N7Cl2S2

Smiles:
CC1(C)OC2OC(CSC3=C(SCC4OC5OC(C)(C)OC5C5OC(C)(C)OC45)C(=O)N(C4C(=O)NC5Cc6ccc(c(Cl)c6)Oc6cc7cc(c6O)Oc6ccc(cc6Cl)C(O)C6NC(=O)C(NC(O)C7NC(=O)C(NC5=O)c5cc(O)cc(c5)Oc5cc4ccc5O)c4ccc(O)c(c4)-c4c(O)cc(O)cc4C(C(=O)O)NC6=O)C3=O)C3OC(C)(C)OC3C2O1
HBA: 37 RingCount: 20
HBD: 15 FractionCSP3: 0.4
AlogP: 7.66 Num_rotatable_bonds: 8
MolWt: 1829.67 Num_heavy_atoms: 127
TPSA: 514.04 NumAromaticRings: 7

Sugarmoiety
SD00014

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