Glycoside
...
GD009676

Name:
None

Formula:
C79H97O24N9Cl2S2

Smiles:
CCCCCCCCSSCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@@H](NC(=O)[C@@H]5NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)[C@@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@@H](C(=O)O)NC3=O)O[C@@H](CO)[C@@H](O)[C@H]2O)O[C@H](C)[C@H]1O

Aglycone:
CCCCCCCCSSCCCNC1(C)CC(O)OC(C)C1O.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:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 33 RingCount: 12
HBD: 20 FractionCSP3: 0.51
AlogP: 4.87 Num_rotatable_bonds: 26
MolWt: 1667.7 Num_heavy_atoms: 114
TPSA: 516.5 NumAromaticRings: 5

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
AD07567
Formula: C18H37O3NS2

Smiles:
CCCCCCCCSSCCCNC1(C)CC(O)OC(C)C1O
HBA: 4 RingCount: 1
HBD: 3 FractionCSP3: 1.0
AlogP: 3.95 Num_rotatable_bonds: 13
MolWt: 379.63 Num_heavy_atoms: 24
TPSA: 61.72 NumAromaticRings: 0

Sugarmoiety
SD00003

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