Glycoside
...
GD017637

Name:
None

Formula:
C84H94O31N10Cl2

Smiles:
CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NC(=O)OCc3cc(C)c(OC(=O)CNC(=O)COCCO)c(C)c3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.Cc1cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc(C)c1OC(=O)CNC(=O)COCCO

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 41 RingCount: 13
HBD: 22 FractionCSP3: 0.43
AlogP: 0.72 Num_rotatable_bonds: 23
MolWt: 1786.6 Num_heavy_atoms: 125
TPSA: 627.66 NumAromaticRings: 6

Unique Aglycone
AD00637
Formula: C55H52O17N8Cl2

Smiles:
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 25 RingCount: 10
HBD: 16 FractionCSP3: 0.28
AlogP: 2.4 Num_rotatable_bonds: 8
MolWt: 1143.94 Num_heavy_atoms: 80
TPSA: 406.86 NumAromaticRings: 5
AD12571
Formula: C23H34O10N2

Smiles:
Cc1cc(COC(=O)NC2(C)CC(O)OC(C)C2O)cc(C)c1OC(=O)CNC(=O)COCCO
HBA: 12 RingCount: 2
HBD: 5 FractionCSP3: 0.61
AlogP: -0.19 Num_rotatable_bonds: 10
MolWt: 498.53 Num_heavy_atoms: 35
TPSA: 172.88 NumAromaticRings: 1

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O