Glycoside
...
GD021281

Name:
None

Formula:
C88H112O25N10Cl2

Smiles:
CCCCC1CCC(CN[C@@]2(C)C[C@H](O[C@@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]6C(=O)N[C@H]4C(=O)N[C@](C)(C(=O)N[C@@H](C(=O)O)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@@H](C[C@@H]4C[C@@](C)(N)[C@H](O)[C@H](C)O4)c4ccc(c(Cl)c4)O5)O[C@H](CO)[C@H](O)[C@H]3O)O[C@H](C)[C@H]2O)CC1

Aglycone:
CCCCC1CCC(CNC2(C)CC(O)OC(C)C2O)CC1.CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C)(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(CC3CC(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: 35 RingCount: 14
HBD: 22 FractionCSP3: 0.56
AlogP: 4.82 Num_rotatable_bonds: 21
MolWt: 1756.79 Num_heavy_atoms: 123
TPSA: 551.75 NumAromaticRings: 5

Unique Aglycone
AD08792
Formula: C64H69O18N9Cl2

Smiles:
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C)(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(CC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
HBA: 27 RingCount: 11
HBD: 18 FractionCSP3: 0.39
AlogP: 3.48 Num_rotatable_bonds: 10
MolWt: 1299.18 Num_heavy_atoms: 91
TPSA: 442.11 NumAromaticRings: 5
AD14576
Formula: C18H35O3N

Smiles:
CCCCC1CCC(CNC2(C)CC(O)OC(C)C2O)CC1
HBA: 4 RingCount: 2
HBD: 3 FractionCSP3: 1.0
AlogP: 2.82 Num_rotatable_bonds: 6
MolWt: 313.48 Num_heavy_atoms: 22
TPSA: 61.72 NumAromaticRings: 0

Sugarmoiety
SD00003

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