Glycoside
...
GD017161

Name:
None

Formula:
C87H85O12N5Cl8

Smiles:
NCC[C@H](OCc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@H](N)[C@H](C[C@@H]2O[C@H](CN)[C@H](OCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@H]2OCc2ccc(Cl)cc2)[C@H](OCc2ccc(Cl)cc2)[C@H]1O[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@H](OCc2ccc(Cl)cc2)[C@H](N)[C@H]1OCc1ccc(Cl)cc1

Aglycone:
CC1C(N)CC(NC(=O)C(CCN)OCc2ccc(Cl)cc2)C(O)C1OCc1ccc(Cl)cc1.COCc1ccc(Cl)cc1.OCc1ccc(Cl)cc1.OCc1ccc(Cl)cc1.OCc1ccc(Cl)cc1.OCc1ccc(Cl)cc1.OCc1ccc(Cl)cc1

Sugarmoiety:
NC1C(O)C(O)OC(CO)C1O.NCC1OC(O)C(O)C(O)O1

Other Identifiers

Properties
HBA: 17 RingCount: 11
HBD: 9 FractionCSP3: 0.38
AlogP: 15.26 Num_rotatable_bonds: 34
MolWt: 1580.2 Num_heavy_atoms: 104
TPSA: 234.71 NumAromaticRings: 8

Unique Aglycone
AD00252
Formula: C9H9OCl

Smiles:
COCc1ccc(Cl)cc1
HBA: 1 RingCount: 1
HBD: 0 FractionCSP3: 0.25
AlogP: 2.49 Num_rotatable_bonds: 2
MolWt: 156.61 Num_heavy_atoms: 10
TPSA: 9.23 NumAromaticRings: 1
AD00253
Formula: C8H7OCl

Smiles:
OCc1ccc(Cl)cc1
HBA: 1 RingCount: 1
HBD: 1 FractionCSP3: 0.14
AlogP: 1.83 Num_rotatable_bonds: 1
MolWt: 142.59 Num_heavy_atoms: 9
TPSA: 20.23 NumAromaticRings: 1
AD12280
Formula: C27H33O4N3Cl2

Smiles:
CC1C(N)CC(NC(=O)C(CCN)OCc2ccc(Cl)cc2)C(O)C1OCc1ccc(Cl)cc1
HBA: 7 RingCount: 3
HBD: 6 FractionCSP3: 0.48
AlogP: 3.03 Num_rotatable_bonds: 10
MolWt: 510.46 Num_heavy_atoms: 34
TPSA: 119.83 NumAromaticRings: 2

Sugarmoiety
SD00722

NC1C(O)C(O)OC(CO)C1O.NCC1OC(O)C(O)C(O)O1