Glycoside
...
GD026915

Name:
1-acetyl-7-({5-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate

Formula:
C62H100O35

Smiles:
CC(=O)[C@@H]1[C@H](OC(=O)CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@@]4(C)[C@H]3CC[C@@]12C

Aglycone:
CC(=O)C1C(OC(=O)CCC(C)CO)CC2C3CC=C4CC(O)C(O)CC4(C)C3CCC21C

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(CO)OC(OC3C(OC4C(CO)OC(O)C(O)C4O)OC(CO)C(O)C3OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 35 RingCount: 10
HBD: 20 FractionCSP3: 0.94
AlogP: -9.0 Num_rotatable_bonds: 23
MolWt: 1405.45 Num_heavy_atoms: 97
TPSA: 558.73 NumAromaticRings: 0

Unique Aglycone
AD17717
Formula: C27H42O6

Smiles:
CC(=O)C1C(OC(=O)CCC(C)CO)CC2C3CC=C4CC(O)C(O)CC4(C)C3CCC21C
HBA: 6 RingCount: 4
HBD: 3 FractionCSP3: 0.85
AlogP: 3.42 Num_rotatable_bonds: 6
MolWt: 462.63 Num_heavy_atoms: 33
TPSA: 104.06 NumAromaticRings: 0

Sugarmoiety
SD01981

OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(CO)OC(OC3C(OC4C(CO)OC(O)C(O)C4O)OC(CO)C(O)C3OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O