Glycoside
...
GD019388

Name:
None

Formula:
C84H90O25N10Cl2

Smiles:
CCCN[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)(Nc3ccc(-c4ccccc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:
CC1OC(O)CC(C)(Nc2ccc(-c3ccccc3)cc2)C1O.CCCNC(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

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

Other Identifiers

Properties
HBA: 35 RingCount: 14
HBD: 21 FractionCSP3: 0.38
AlogP: 3.82 Num_rotatable_bonds: 20
MolWt: 1686.57 Num_heavy_atoms: 119
TPSA: 545.6 NumAromaticRings: 7

Unique Aglycone
AD00736
Formula: C59H59O18N9Cl2

Smiles:
CCCNC(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: 0.32
AlogP: 2.29 Num_rotatable_bonds: 12
MolWt: 1229.05 Num_heavy_atoms: 86
TPSA: 435.96 NumAromaticRings: 5
AD05266
Formula: C19H23O3N

Smiles:
CC1OC(O)CC(C)(Nc2ccc(-c3ccccc3)cc2)C1O
HBA: 4 RingCount: 3
HBD: 3 FractionCSP3: 0.37
AlogP: 3.01 Num_rotatable_bonds: 3
MolWt: 313.4 Num_heavy_atoms: 23
TPSA: 61.72 NumAromaticRings: 2

Sugarmoiety
SD00003

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