Glycoside
...
GD002628

Name:
None

Formula:
C90H100O24N11Cl4

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(C[N+](C)(C)CCN(C)C)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CC1OC(O)CC(C)(NCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1O.CN(C)CC[N+](C)(C)C.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

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 35 RingCount: 14
HBD: 19 FractionCSP3: 0.42
AlogP: 5.47 Num_rotatable_bonds: 23
MolWt: 1813.61 Num_heavy_atoms: 125
TPSA: 508.74 NumAromaticRings: 7

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
AD02481
Formula: C23H25O4NCl2

Smiles:
CC1OC(O)CC(C)(NCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1O
HBA: 5 RingCount: 3
HBD: 3 FractionCSP3: 0.43
AlogP: 3.91 Num_rotatable_bonds: 6
MolWt: 426.34 Num_heavy_atoms: 28
TPSA: 70.95 NumAromaticRings: 2
AD02482
Formula: C7H19N2

Smiles:
CN(C)CC[N+](C)(C)C
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 1.0
AlogP: 0.25 Num_rotatable_bonds: 3
MolWt: 131.24 Num_heavy_atoms: 9
TPSA: 3.24 NumAromaticRings: 0

Sugarmoiety
SD00017

OC1OC(O)C(O)C(O)C1O