Glycoside
...
GD003299

Name:
None

Formula:
C79H96O25N10Cl2

Smiles:
CCC(CC)N[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)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NC(CC)CC)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CCC(CC)NC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.CCC(CC)NC1(C)CC(O)OC(C)C1O

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

Other Identifiers

Properties
HBA: 35 RingCount: 12
HBD: 21 FractionCSP3: 0.49
AlogP: 2.6 Num_rotatable_bonds: 22
MolWt: 1632.57 Num_heavy_atoms: 114
TPSA: 545.6 NumAromaticRings: 5

Unique Aglycone
AD03000
Formula: C61H63O18N9Cl2

Smiles:
CCC(CC)NC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 27 RingCount: 10
HBD: 17 FractionCSP3: 0.34
AlogP: 3.07 Num_rotatable_bonds: 13
MolWt: 1257.1 Num_heavy_atoms: 88
TPSA: 435.96 NumAromaticRings: 5
AD03004
Formula: C12H25O3N

Smiles:
CCC(CC)NC1(C)CC(O)OC(C)C1O
HBA: 4 RingCount: 1
HBD: 3 FractionCSP3: 1.0
AlogP: 1.01 Num_rotatable_bonds: 4
MolWt: 231.34 Num_heavy_atoms: 16
TPSA: 61.72 NumAromaticRings: 0

Sugarmoiety
SD00003

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