Glycoside
...
GD118644

Name:
A-40926 Pa

Formula:
C86H88O30N8Cl2

Smiles:
CCCCCCCCCCC(O)=NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(O)C2N=C(O)C(N=C(O)C4N=C(O)C4N=C(O)C(Cc5ccc(cc5)O3)N=C(O)C(NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(OC4OC(COC(C)=O)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)N=C2O)OC(C(=O)O)C(O)C1O

Aglycone:
CCCCCCCCCCC(=N)O.CNC1C(O)=NC2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C4N=C(O)C(N=C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C3O.COC(C)=O

Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 38 RingCount: 15
HBD: 20 FractionCSP3: 0.38
AlogP: 10.39 Num_rotatable_bonds: 19
MolWt: 1760.56 Num_heavy_atoms: 124
TPSA: 607.97 NumAromaticRings: 7

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD45244
Formula: C11H23ON

Smiles:
CCCCCCCCCCC(=N)O
HBA: 2 RingCount: 0
HBD: 2 FractionCSP3: 0.91
AlogP: 4.05 Num_rotatable_bonds: 9
MolWt: 185.31 Num_heavy_atoms: 13
TPSA: 44.08 NumAromaticRings: 0
AD45350
Formula: C61H47O18N7Cl2

Smiles:
CNC1C(O)=NC2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C4N=C(O)C(N=C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C3O
HBA: 25 RingCount: 13
HBD: 15 FractionCSP3: 0.17
AlogP: 10.29 Num_rotatable_bonds: 2
MolWt: 1212.96 Num_heavy_atoms: 86
TPSA: 414.17 NumAromaticRings: 7

Sugarmoiety
SD04487

O=C(O)C1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O