Glycoside
...
GD022726

Name:
None

Formula:
C77H89O24N9Cl2

Smiles:
CC(C)=CCCC(C)=CCN[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](N)CC(C)C)[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:
CC(C)=CCCC(C)=CCNC1(C)CC(O)OC(C)C1O.CC(C)CC(N)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: 21 FractionCSP3: 0.44
AlogP: 3.17 Num_rotatable_bonds: 18
MolWt: 1571.48 Num_heavy_atoms: 110
TPSA: 530.49 NumAromaticRings: 5

Unique Aglycone
AD02788
Formula: C54H50O17N8Cl2

Smiles:
CC(C)CC(N)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: 17 FractionCSP3: 0.27
AlogP: 2.13 Num_rotatable_bonds: 7
MolWt: 1129.92 Num_heavy_atoms: 79
TPSA: 420.85 NumAromaticRings: 5
AD15373
Formula: C17H31O3N

Smiles:
CC(C)=CCCC(C)=CCNC1(C)CC(O)OC(C)C1O
HBA: 4 RingCount: 1
HBD: 3 FractionCSP3: 0.76
AlogP: 2.52 Num_rotatable_bonds: 6
MolWt: 297.44 Num_heavy_atoms: 21
TPSA: 61.72 NumAromaticRings: 0

Sugarmoiety
SD00003

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