Glycoside
...
GD146852

Name:
3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(Beta-D-Xylopyranosyl-(1->4)]-Beta-Dglucopyranosylester

Formula:
C75H121O39N

Smiles:
CC(O)=NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C5OC5OCC(O)C(OC6OCC(O)(CO)C6O)C5O)C(O)CC34C)C2(C)C)OC(COC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O

Aglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

Sugarmoiety:
CC(O)=NC1C(O)OC(COC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(O)C(OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(OC2OCC(O)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 40 RingCount: 13
HBD: 22 FractionCSP3: 0.95
AlogP: -7.59 Num_rotatable_bonds: 21
MolWt: 1660.76 Num_heavy_atoms: 115
TPSA: 622.17 NumAromaticRings: 0

Unique Aglycone
AD00309
Formula: C30H48O4

Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
HBA: 4 RingCount: 5
HBD: 3 FractionCSP3: 0.9
AlogP: 6.2 Num_rotatable_bonds: 1
MolWt: 472.71 Num_heavy_atoms: 34
TPSA: 77.76 NumAromaticRings: 0

Sugarmoiety
SD09384

CC(O)=NC1C(O)OC(COC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(O)C(OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(OC2OCC(O)C(O)C2O)C1O