Glycoside
...
GD019918

Name:
None

Formula:
C87H96O26N16Cl2

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)NC(C(=O)N[C@H](C(=O)NC(=O)CNC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](N)Cc4c[nH]c5ccccc45)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)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)NC(=O)CNC(=O)C(Cc4c[nH]cn4)NC(=O)C(N)Cc4c[nH]c5ccccc45)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

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

Other Identifiers

Properties
HBA: 42 RingCount: 15
HBD: 27 FractionCSP3: 0.39
AlogP: -0.72 Num_rotatable_bonds: 22
MolWt: 1828.69 Num_heavy_atoms: 129
TPSA: 668.05 NumAromaticRings: 8

Unique Aglycone
AD13827
Formula: C81H86O21N16Cl2

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)NC(=O)CNC(=O)C(Cc4c[nH]cn4)NC(=O)C(N)Cc4c[nH]c5ccccc45)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 37 RingCount: 14
HBD: 24 FractionCSP3: 0.34
AlogP: 1.81 Num_rotatable_bonds: 19
MolWt: 1666.55 Num_heavy_atoms: 118
TPSA: 588.9 NumAromaticRings: 8

Sugarmoiety
SD00003

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